- 5 of 9 defined stereocentres
4-{[(3beta,8xi,9xi,14xi)-3-Hydroxycholest-5-en-4-yl]amino}butanoic acid
C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4NCCCC(=O)O)O)C)C
InChI=1S/C31H53NO3/c1-20(2)8-6-9-21(3)23-13-14-24-22-11-12-26-29(32-19-7-10-28(34)35)27(33)16-18-31(26,5)25(22)15-17-30(23,24)4/h12,20-25,27,29,32-33H,6-11,13-19H2,1-5H3,(H,34,35)/t21-,22?,23-,24?,25?,27+,29?,30-,31-/m1/s1
XKAKGVWSPKWVGH-RLXQBPMMSA-N
CSID:128790, http://www.chemspider.com/Chemical-Structure.128790.html (accessed 15:10, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.00 (Adapted Stein & Brown method) Melting Pt (deg C): 328.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-018 (Modified Grain method) Subcooled liquid VP: 5.49E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0007119 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -10.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5327 Biowin2 (Non-Linear Model) : 0.0111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2460 (months ) Biowin4 (Primary Survey Model) : 3.3954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1880 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5861 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.32E-013 Pa (5.49E-015 mm Hg) Log Koa (Koawin est ): 15.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E+006 Octanol/air (Koa) model: 608 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.8305 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.273E+005 Log Koc: 5.918 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 4.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.612E+009 hours (1.088E+008 days) Half-Life from Model Lake : 2.85E+010 hours (1.187E+009 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0202 0.868 1000 Water 10.7 1.44e+003 1000 Soil 72.6 2.88e+003 1000 Sediment 16.7 1.3e+004 0 Persistence Time: 1.97e+003 hr
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