- 4 of 6 defined stereocentres
Cholesta-8,14-dien-3-yl benzoate
C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CCC4[C@@]3(CCC(C4)OC(=O)c5ccccc5)C)C
InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-13,17,23-24,26-27,29H,9-11,14-16,18-22H2,1-5H3/t24-,26?,27?,29-,33+,34-/m1/s1
QIBPWHCNUAMCBM-HCOFJZHBSA-N
CSID:20100329, http://www.chemspider.com/Chemical-Structure.20100329.html (accessed 13:49, 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) = 11.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.25 (Adapted Stein & Brown method) Melting Pt (deg C): 222.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-011 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 5.504e-008 log Kow used: 11.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8876e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.139E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.93 (KowWin est) Log Kaw used: -1.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4493 Biowin2 (Non-Linear Model) : 0.1825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8571 (months ) Biowin4 (Primary Survey Model) : 3.0695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0284 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4864 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): 1.06E-006 Pa (7.93E-009 mm Hg) Log Koa (Koawin est ): 12.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84 Octanol/air (Koa) model: 2.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.8889 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.226 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.955E+008 Log Koc: 8.471 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.93 (estimated) Volatilization from Water: Henry LC: 0.00215 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.858 hours Half-Life from Model Lake : 216.6 hours (9.023 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 0.00109 0.107 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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