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- 8 of 8 defined stereocentres
(3beta)-Cholest-5-en-3-yl propyl carbonate
CCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI=1S/C31H52O3/c1-7-19-33-29(32)34-24-15-17-30(5)23(20-24)11-12-25-27-14-13-26(22(4)10-8-9-21(2)3)31(27,6)18-16-28(25)30/h11,21-22,24-28H,7-10,12-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
HDCRAXGDAFODLS-GTPODGLVSA-N
CSID:229636, http://www.chemspider.com/Chemical-Structure.229636.html (accessed 01:52, Apr 27, 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) = 10.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.66 (Adapted Stein & Brown method) Melting Pt (deg C): 187.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) Subcooled liquid VP: 5.96E-008 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): 9.726e-007 log Kow used: 10.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0374e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.611E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.59 (KowWin est) Log Kaw used: 0.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1546 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7302 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8588 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1847 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3479 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): 7.95E-006 Pa (5.96E-008 mm Hg) Log Koa (Koawin est ): 10.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.378 Octanol/air (Koa) model: 0.00344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.216 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.7466 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 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): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.07E+008 Log Koc: 8.029 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 = 0.500 (BCF = 3.162) log Kow used: 10.59 (estimated) Volatilization from Water: Henry LC: 0.0679 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.237 hours Half-Life from Model Lake : 206.7 hours (8.614 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 0.00543 1.31 1000 Water 0.74 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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