Try beta.chemspider
- 5 of 8 defined stereocentres
(1S,6aS,8S,10aS,12aS)-1,10a,12a-Trimethyl-2-oxooctadecahydrochrysene-1,8-diyl diacetate
CC(=O)O[C@H]1CC[C@]2([C@H](C1)CCC3C2CC[C@]4(C3CCC(=O)[C@@]4(C)OC(=O)C)C)C
InChI=1S/C25H38O5/c1-15(26)29-18-10-12-23(3)17(14-18)6-7-19-20(23)11-13-24(4)21(19)8-9-22(28)25(24,5)30-16(2)27/h17-21H,6-14H2,1-5H3/t17-,18-,19?,20?,21?,23-,24-,25+/m0/s1
VQRXERHIFBGNDD-HWHGKGOCSA-N
CSID:2035118, http://www.chemspider.com/Chemical-Structure.2035118.html (accessed 20:47, Apr 23, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.20 (Adapted Stein & Brown method) Melting Pt (deg C): 165.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-008 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 0.1303 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.095E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -6.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3517 Biowin2 (Non-Linear Model) : 0.4016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8957 (months ) Biowin4 (Primary Survey Model) : 3.2192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7167 Biowin6 (MITI Non-Linear Model): 0.2579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4955 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): 9.65E-005 Pa (7.24E-007 mm Hg) Log Koa (Koawin est ): 11.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0311 Octanol/air (Koa) model: 0.0467 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.529 Mackay model : 0.713 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3190 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.61E+004 Log Koc: 4.207 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec Kb Half-Life at pH 8: 244.222 days Kb Half-Life at pH 7: 6.686 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.137 (BCF = 1371) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.739E+004 hours (4058 days) Half-Life from Model Lake : 1.063E+006 hours (4.427E+004 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0575 7.27 1000 Water 7.37 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 2.81e+003 hr
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