- 6 of 7 defined stereocentres
Methyl (5aR,5bS,7aS,11aS,13aR,13bR)-3-isopropenyl-5a,5b,10,10,13b-pentamethyl-1,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a-carboxylate
O=C(OC)[C@]45[C@H](C\3=C\C[C@@H]2[C@@]1(C(C(\C(=C)C)=C/C1)CC[C@]2([C@]/3(C)CC4)C)C)CC(C)(C)CC5
InChI=1S/C31H46O2/c1-20(2)21-11-13-28(5)22(21)12-14-30(7)25(28)10-9-23-24-19-27(3,4)15-17-31(24,26(32)33-8)18-16-29(23,30)6/h9,11,22,24-25H,1,10,12-19H2,2-8H3/t22?,24-,25+,28-,29+,30+,31-/m0/s1
RWVNZUSOWMWGAD-ARGMKSHKSA-N
CSID:9147625, http://www.chemspider.com/Chemical-Structure.9147625.html (accessed 12:41, Apr 18, 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) = 9.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.80 (Adapted Stein & Brown method) Melting Pt (deg C): 194.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-009 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 8.443e-006 log Kow used: 9.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00036951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.091E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.65 (KowWin est) Log Kaw used: -0.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2125 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2828 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6592 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2956 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4761 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): 3.53E-005 Pa (2.65E-007 mm Hg) Log Koa (Koawin est ): 10.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0849 Octanol/air (Koa) model: 0.00427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.754 Mackay model : 0.872 Octanol/air (Koa) model: 0.254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.2889 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.818 Min Ozone Reaction: OVERALL Ozone Rate Constant = 107.393753 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 15.366 Min Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.978E+007 Log Koc: 7.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.529E-007 L/mol-sec Kb Half-Life at pH 8: 8.683E+004 years Kb Half-Life at pH 7: 8.683E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.178 (BCF = 15.06) log Kow used: 9.65 (estimated) Volatilization from Water: Henry LC: 0.00629 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.364 hours Half-Life from Model Lake : 203.8 hours (8.492 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 0.000884 0.197 1000 Water 0.75 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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