- 6 of 6 defined stereocentres
(3beta,24S)-24-Methyl-19-norcholesta-5(10),6,8-trien-3-yl acetate
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCc3c2ccc4c3CC[C@@H](C4)OC(=O)C)C
InChI=1S/C29H44O2/c1-18(2)19(3)7-8-20(4)27-13-14-28-26-11-9-22-17-23(31-21(5)30)10-12-24(22)25(26)15-16-29(27,28)6/h9,11,18-20,23,27-28H,7-8,10,12-17H2,1-6H3/t19-,20+,23-,27+,28-,29+/m0/s1
KREGYMYHIDTTHK-CGSRURIWSA-N
CSID:228120, http://www.chemspider.com/Chemical-Structure.228120.html (accessed 04:06, Apr 19, 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) = 10.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.12 (Adapted Stein & Brown method) Melting Pt (deg C): 176.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-009 (Modified Grain method) Subcooled liquid VP: 3.27E-007 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): 2.329e-006 log Kow used: 10.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5932e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-004 atm-m3/mole Group Method: 8.29E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.080E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.50 (KowWin est) Log Kaw used: -2.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7543 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8894 (months ) Biowin4 (Primary Survey Model) : 3.0364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2472 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2880 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 12.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 0.944 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5777 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.756 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.355E+007 Log Koc: 7.132 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.50 (estimated) Volatilization from Water: Henry LC: 8.29E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 147.6 hours (6.152 days) Half-Life from Model Lake : 1783 hours (74.31 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 0.0427 5.51 1000 Water 1.35 1.44e+003 1000 Soil 31.9 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.91e+003 hr
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