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- Double-bond stereo
Cholest-5-en-3-yl (2E)-2-butenoate
C/C=C/C(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI=1S/C31H50O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h7,9,12,21-22,24-28H,8,10-11,13-20H2,1-6H3/b9-7+
WAPKZPLWLMQRHV-VQHVLOKHSA-N
CSID:4903462, http://www.chemspider.com/Chemical-Structure.4903462.html (accessed 11:25, May 13, 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) = 10.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.22 (Adapted Stein & Brown method) Melting Pt (deg C): 183.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-009 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 1.468e-006 log Kow used: 10.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5616e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.00E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.51 (KowWin est) Log Kaw used: -0.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3374 Biowin2 (Non-Linear Model) : 0.0565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9102 (months ) Biowin4 (Primary Survey Model) : 3.1137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1262 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3751 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): 2.17E-005 Pa (1.63E-007 mm Hg) Log Koa (Koawin est ): 10.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.138 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.833 Mackay model : 0.917 Octanol/air (Koa) model: 0.633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.4684 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 146.1284 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.895 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.878 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.515E+007 Log Koc: 7.655 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.581E-003 L/mol-sec Kb Half-Life at pH 8: 4.794 years Kb Half-Life at pH 7: 47.939 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.51 (estimated) Volatilization from Water: Henry LC: 0.009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.315 hours Half-Life from Model Lake : 204.1 hours (8.502 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 0.0113 1.18 1000 Water 1.38 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.74e+003 hr
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