- 6 of 6 defined stereocentres
Methyl (1aR,3aS,4R,7aS,7bR,9aR)-9a-isopropyl-1a,7a-dimethyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydrophenanthro[1,2-b]oxirene-4-carboxylate
CC(C)[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC[C@H]4C(=O)OC)C)[C@]1(O2)C
InChI=1S/C21H32O3/c1-13(2)21-12-10-16-17(20(21,4)24-21)9-8-15-14(18(22)23-5)7-6-11-19(15,16)3/h9,13-16H,6-8,10-12H2,1-5H3/t14-,15+,16+,19+,20-,21-/m1/s1
INTMBKXFXCEBHM-LPLZUFFLSA-N
CSID:4955536, http://www.chemspider.com/Chemical-Structure.4955536.html (accessed 03:08, Apr 19, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.46 (Adapted Stein & Brown method) Melting Pt (deg C): 136.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-006 (Modified Grain method) Subcooled liquid VP: 5.35E-005 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): 0.2121 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.354E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -3.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1357 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9596 (months ) Biowin4 (Primary Survey Model) : 3.1269 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3843 Biowin6 (MITI Non-Linear Model): 0.0773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4910 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): 0.00713 Pa (5.35E-005 mm Hg) Log Koa (Koawin est ): 9.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000421 Octanol/air (Koa) model: 0.000427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0325 Octanol/air (Koa) model: 0.033 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1623 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 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): 0.0238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+004 Log Koc: 4.058 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Total Ka (acid-catalyzed) at 25 deg C : 4.826E+012 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.131E+012 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.421 (BCF = 2638) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 3.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 340.8 hours (14.2 days) Half-Life from Model Lake : 3870 hours (161.3 days) Removal In Wastewater Treatment: Total removal: 86.08 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.33 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0255 1.41 1000 Water 6.41 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 40.9 1.3e+004 0 Persistence Time: 2.63e+003 hr
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