Try beta.chemspider
- 5 of 5 defined stereocentres
(1aS,1bR,5aR,6aS,8aR)-6,6-Dichloro-2,2,5a,8a-tetramethyldecahydro-1bH-cyclopropa[1',7']cyclohepta[1',2':5,6]benzo[1,2-b]oxirene
ClC4(Cl)[C@]13[C@]4(CCCC([C@H]1[C@@H]2O[C@]2(C)CC3)(C)C)C
InChI=1S/C16H24Cl2O/c1-12(2)6-5-7-14(4)15(16(14,17)18)9-8-13(3)11(19-13)10(12)15/h10-11H,5-9H2,1-4H3/t10-,11+,13-,14-,15+/m1/s1
KRHOKZHVSQKTJI-BJBXXJATSA-N
CSID:9453075, http://www.chemspider.com/Chemical-Structure.9453075.html (accessed 01:42, Jul 4, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.19 (Adapted Stein & Brown method) Melting Pt (deg C): 102.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00029 (Modified Grain method) Subcooled liquid VP: 0.00165 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): 0.04718 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.453E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -2.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8866 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1133 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4320 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2768 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9611 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): 0.22 Pa (0.00165 mm Hg) Log Koa (Koawin est ): 8.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-005 Octanol/air (Koa) model: 0.000186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000492 Mackay model : 0.00109 Octanol/air (Koa) model: 0.0146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2799 E-12 cm3/molecule-sec Half-Life = 0.700 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.400 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8819 Log Koc: 3.945 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.897E-002 L/mol-sec Ka Half-Life at pH 7: 5.636 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.165 (BCF = 1.464e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 6.75E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.88 hours Half-Life from Model Lake : 330.2 hours (13.76 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0748 16.8 1000 Water 1.16 4.32e+003 1000 Soil 45 8.64e+003 1000 Sediment 53.8 3.89e+004 0 Persistence Time: 9.24e+003 hr
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