Try beta.chemspider
- 2 of 5 defined stereocentres
(1aS,3aS,3bR,6bR)-1,1,3a-Trimethyl-6-methyleneoctahydrocyclopenta[2,3]cyclopropa[1,2-a]cyclopropa[c]benzen-3(3aH)-one
C[C@@]12[C@H]3C1([C@@H]4[C@@H](C4(C)C)CC2=O)C(=C)CC3
InChI=1S/C15H20O/c1-8-5-6-10-14(4)11(16)7-9-12(13(9,2)3)15(8,10)14/h9-10,12H,1,5-7H2,2-4H3/t9-,10?,12+,14?,15?/m0/s1
HKUMSCVSDLYTMZ-FWISHWTASA-N
CSID:4581283, http://www.chemspider.com/Chemical-Structure.4581283.html (accessed 13:44, Apr 26, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.05 (Adapted Stein & Brown method) Melting Pt (deg C): 87.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00284 (Modified Grain method) Subcooled liquid VP: 0.0113 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): 8.744 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.245E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -2.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0996 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0623 (months ) Biowin4 (Primary Survey Model) : 3.0531 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4993 Biowin6 (MITI Non-Linear Model): 0.2223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1859 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): 1.51 Pa (0.0113 mm Hg) Log Koa (Koawin est ): 6.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-006 Octanol/air (Koa) model: 2.07E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.19E-005 Mackay model : 0.000159 Octanol/air (Koa) model: 0.000165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5440 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.353 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): 0.000116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2023 Log Koc: 3.306 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 = 2.559 (BCF = 362.3) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 4.94E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.93 hours Half-Life from Model Lake : 329.9 hours (13.74 days) Removal In Wastewater Treatment: Total removal: 42.64 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.76 percent Total to Air: 1.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.134 3.94 1000 Water 10.6 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 5.56 1.3e+004 0 Persistence Time: 1.64e+003 hr
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