![C38H49NO7 1- PyrolidineDodecanico Acid, 2- [[MethOxyPhenyl) Phenylm ethoksy] methyl] -4-hydroxy-λ-oxoxy-λ-oxoxy-λ-oxo-, (2s, 4r)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
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C38H49NO7 1- PyrolidineDodecanico Acid, 2- [[MethOxyPhenyl) Phenylm ethoksy] methyl] -4-hydroxy-λ-oxoxy-λ-oxoxy-λ-oxo-, (2s, 4r)
| Kaai fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 631.80 | - |
| Siedend punt (foarsizze) | 779.4 ± 60,0 ° C | Parse: 760 Torr |
| Tichtheid (foarsizze) | 1.154 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr |
| PKA (foarsizze) | 4.78 ± 0.10 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes o = c (o) ccccccccc (= o) n1cc (c = cc = cc = c (cc = c = c = c = c00 = c (oc) c = c4
Isomeryske glimket c (oc [c @ h] 1n (c (ccccccccc (o) c = c (c2 = c (c2) (c3) c (c3) c = c00 = cv = cc = c4
Inchi
Inchi = 1s / c38h49no7 / c1-44-34-22-18-30 (19-23-34) 38 (29-14-34-20-24-20-24-20-24-20-24-20-231 (45-23-32-26-232-33 (40) 27-39 (32) 36 (41) 16-12-4-5-3-4-4-4-8-13-13-37 (42) 43 /-25-11.14-15,12-13,16,40, 3,26-28H2,1-21, (H, 42,43) / T32-, 33 + / M0 / S1
Inchi-kaai
Ceyltmdxadtel-jhousyssjsa-n
1 oare namme foar dizze substansje
(2S,4R)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Densheid |
| Lipinski |
| Struktuer relatearre |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Bioconcentration Factor | 2.46 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.46 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2,42 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.11 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 92400 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 14000 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1510 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 192 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 58.6 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentration Factor | 45.3 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 2.52 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 2.51 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Koc | 2.47 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 94500 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 14300 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 1550 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 196 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 59.9 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 46.3 | pH 10; Temp: 25 ° C | (1) ACD |
| Logd | 7.40 | pH 1; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Logd | 7.40 | pH 2; Temp: 25 ° C | (1) ACD |
| Logd | 7.39 | pH 3; Temp: 25 ° C | (1) ACD |
| Logd | 7.33 | pH 4; Temp: 25 ° C | (1) ACD |
| Logd | 6.97 | pH 5; Temp: 25 ° C | (1) ACD |
| Logd | 6.15 | pH 6; Temp: 25 ° C | (1) ACD |
| Logd | 5.19 | pH 7; Temp: 25 ° C | (1) ACD |
| Logd | 4.29 | pH 8; Temp: 25 ° C | (1) ACD |
| Logd | 3,77 | pH 9; Temp: 25 ° C | (1) ACD |
| Logd | 3.66 | pH 10; Temp: 25 ° C | (1) ACD |
| Logp | 7.397 ± 0.598 | Temp: 25 ° C | (1) ACD |
| Massa intrinsike oplosmiddel | 1.3 x 10-4 g / l | Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1.3 x 10-4 g / l | pH 1; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1.3 x 10-4 g / l | pH 2; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1.3 x 10-4 g / l | pH 3; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1,5 x 10-4 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 3,5 x 10-4 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 2.3 x 10-3 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0,021 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.17 g / l | pH 8; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.55 G / L | pH 9; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 0.69 g / l | pH 10; Temp: 25 ° C | (1) ACD |
| Massa-oplosberens | 1.3 x 10-3 g / l | Unbuffered wetter Ph 5.73; Temp: 25 ° C | (1) ACD |
| Molêre yntrinsike oplosmiddel | 2.1 x 10-7 mol / l | Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2.1 x 10-7 mol / l | pH 1; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2.1 x 10-7 mol / l | pH 2; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2.1 x 10-7 mol / l | pH 3; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,4 x 10-7 Mol / L | pH 4; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 5,5 x 10-7 Mol / L | pH 5; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 3.6 x 10-6 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 3.4 x 10-5 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2,7 x 10-4 Mol / L | pH 8; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 8,7 x 10-4 mol / l | pH 9; Temp: 25 ° C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Milarlabiliteit | 1.1 X 10-3 Mol / L | pH 10; Temp: 25 ° C | (1) ACD |
| Milarlabiliteit | 2.1 x 10-6 mol / l | Unbuffered wetter Ph 5.73; Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 631.80 | ||
| pka | 4.78 ± 0.10 | Meast Acidic Temp: 25 ° C | (1) ACD |
| pka | -2.31 ± 0,60 | Meast basic temp: 25 ° C | (1) ACD |
| Dampdruk | 1.42 x 10-25 torr | Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
| Besit | Wearde | Betingst | Boarne |
| Densheid | 1.154 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
| Molar volume | 547.3 ± 3.0 CM3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotatbere bonnen | 20 | (1) ACD | |
| H akseptearders | 8 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor / akseptearje SUM | 10 | (1) ACD | |
| Logp | 7.397 ± 0.598 | Temp: 25 ° C | (1) ACD |
| Molekulêr gewicht | 631.80 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Polar oerflak | 106 A2 | (1) ACD | |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 779.4 ± 60,0 ° C | Parse: 760 Torr | (1) ACD |
| Enthalpy fan Vaporization | 118.97 ± 3.0 kj / mol | Parse: 760 Torr | (1) ACD |
| Flash Point | 425.2 ± 32,9 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR
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