Try beta.chemspider
- 1 of 9 defined stereocentres
(5beta,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-4,4-Dimethyl-9,19-cyclocholest-24-en-3-yl acetate
CC(CCC=C(C)C)C1CCC2C1(CCC34C2CC[C@@H]5C3(C4)CCC(C5(C)C)OC(=O)C)C
InChI=1S/C31H50O2/c1-20(2)9-8-10-21(3)23-11-12-24-25-13-14-26-28(5,6)27(33-22(4)32)15-16-31(26)19-30(25,31)18-17-29(23,24)7/h9,21,23-27H,8,10-19H2,1-7H3/t21?,23?,24?,25?,26-,27?,29?,30?,31?/m0/s1
JAWKBSRSXOOGCI-KHFSBCPJSA-N
CSID:4932750, http://www.chemspider.com/Chemical-Structure.4932750.html (accessed 17:48, May 12, 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) = 11.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.76 (Adapted Stein & Brown method) Melting Pt (deg C): 188.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.43E-009 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 4.185e-007 log Kow used: 11.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3873e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-003 atm-m3/mole Group Method: 7.05E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.193E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.15 (KowWin est) Log Kaw used: -0.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0305 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4860 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8069 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2705 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9563 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): 4.45E-005 Pa (3.34E-007 mm Hg) Log Koa (Koawin est ): 11.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0674 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.843 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9992 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.136 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.5E+007 Log Koc: 7.544 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.381E-002 L/mol-sec Kb Half-Life at pH 8: 237.292 days Kb Half-Life at pH 7: 6.497 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.15 (estimated) Volatilization from Water: Henry LC: 7.05E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 19.89 hours Half-Life from Model Lake : 395.7 hours (16.49 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 0.0022 0.499 1000 Water 0.748 4.32e+003 1000 Soil 39.4 8.64e+003 1000 Sediment 59.8 3.89e+004 0 Persistence Time: 1.07e+004 hr
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