- 5 of 8 defined stereocentres
(1aR,5aR,7aS,8R,10cR)-5a,7a-Dimethyl-1,1a,3',4,4',5,5a,5b,6,7,7a,9,10,10a,10b,10c-hexadecahydro-3H,5'H-spiro[cyclopenta[a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'-dione
C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3C4C2CC[C@]5(C4CC[C@@]56CCC(=O)O6)C
InChI=1S/C23H30O3/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22)10-6-19(25)26-23/h11,14-17,20H,3-10,12H2,1-2H3/t14-,15+,16?,17?,20?,21-,22+,23-/m1/s1
RRHHMFQGHCFGMH-JTFVSCJSSA-N
CSID:2341806, http://www.chemspider.com/Chemical-Structure.2341806.html (accessed 00:59, 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) = 4.47 Log Kow (Exper. database match) = 2.54 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.40 (Adapted Stein & Brown method) Melting Pt (deg C): 195.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-009 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 39.42 log Kow used: 2.54 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.662E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (exp database) Log Kaw used: -5.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2080 Biowin2 (Non-Linear Model) : 0.0274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8972 (months ) Biowin4 (Primary Survey Model) : 3.0827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5686 Biowin6 (MITI Non-Linear Model): 0.1567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5022 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): 3.23E-005 Pa (2.42E-007 mm Hg) Log Koa (Koawin est ): 8.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.093 Octanol/air (Koa) model: 2.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.881 Octanol/air (Koa) model: 0.00211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1449 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.363 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.458E+004 Log Koc: 4.649 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 = 1.256 (BCF = 18.02) log Kow used: 2.54 (expkow database) Volatilization from Water: Henry LC: 7.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.401E+004 hours (583.7 days) Half-Life from Model Lake : 1.53E+005 hours (6374 days) Removal In Wastewater Treatment: Total removal: 3.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.0743 2.45 1000 Water 19.5 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.181 1.3e+004 0 Persistence Time: 1.43e+003 hr
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