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- 4 of 8 defined stereocentres
(3beta,8xi,9xi,14xi,17xi)-Cholest-5-en-3-ol
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1
HVYWMOMLDIMFJA-DXMGKPOZSA-N
Date of deprecation: 15:32, Feb 11, 2016 Reason for deprecation: Deprecate record: 4 undefined stereocentres
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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) = 8.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.76 (Adapted Stein & Brown method) Melting Pt (deg C): 162.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-007 (Modified Grain method) MP (exp database): 141.5 deg C BP (exp database): 360 deg C Subcooled liquid VP: 2.69E-006 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): 0.0004127 log Kow used: 8.74 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.095 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036073 mg/L Wat Sol (Exper. database match) = 0.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.207E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.74 (KowWin est) Log Kaw used: -2.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3543 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0804 (months ) Biowin4 (Primary Survey Model) : 3.1124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1334 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1876 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 10.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 0.0198 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.613 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.3090 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.993 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): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.417E+006 Log Koc: 6.151 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 = 2.428 (BCF = 268) log Kow used: 8.74 (estimated) Volatilization from Water: Henry LC: 0.000167 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.901 hours Half-Life from Model Lake : 262 hours (10.92 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0129 1.29 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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