- 9 of 9 defined stereocentres
(3beta)-Stigmast-5-en-3-ol
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
KZJWDPNRJALLNS-VJSFXXLFSA-N
CSID:192962, http://www.chemspider.com/Chemical-Structure.192962.html (accessed 09:55, Dec 1, 2023)
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) = 9.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.98 (Adapted Stein & Brown method) Melting Pt (deg C): 171.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-010 (Modified Grain method) MP (exp database): 147 deg C Subcooled liquid VP: 6.53E-009 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): 4.632e-005 log Kow used: 9.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00054678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.441E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.65 (KowWin est) Log Kaw used: -1.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3410 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0184 (months ) Biowin4 (Primary Survey Model) : 3.0720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0004 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4330 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): 8.71E-007 Pa (6.53E-009 mm Hg) Log Koa (Koawin est ): 11.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.45 Octanol/air (Koa) model: 0.091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.879 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.8221 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.966 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.526E+006 Log Koc: 6.656 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 = 1.183 (BCF = 15.25) log Kow used: 9.65 (estimated) Volatilization from Water: Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.12 hours Half-Life from Model Lake : 237.5 hours (9.897 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.012 1.27 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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