Try beta.chemspider
- 4 of 5 defined stereocentres
(1R,2R,6S,7S)-1,7-Dichloro-10,10-dimethoxy-4-methyltricyclo[5.2.1.0~2,6~]decane-8,9-dione
O=C2C(=O)[C@@]3(Cl)[C@H]1CC(C[C@H]1[C@]2(Cl)C3(OC)OC)C
InChI=1S/C13H16Cl2O4/c1-6-4-7-8(5-6)12(15)10(17)9(16)11(7,14)13(12,18-2)19-3/h6-8H,4-5H2,1-3H3/t6?,7-,8+,11-,12+
CROIWOGLBBJHNW-YAHGGTMLSA-N
CSID:9855811, http://www.chemspider.com/Chemical-Structure.9855811.html (accessed 18:56, May 16, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.15 (Adapted Stein & Brown method) Melting Pt (deg C): 139.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-006 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 2752 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.797E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8680 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5203 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7235 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0843 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0708 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): 0.0113 Pa (8.45E-005 mm Hg) Log Koa (Koawin est ): 10.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000266 Octanol/air (Koa) model: 0.00293 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00953 Mackay model : 0.0209 Octanol/air (Koa) model: 0.19 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0838 E-12 cm3/molecule-sec Half-Life = 1.510 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.71 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.773E+007 hours (4.072E+006 days) Half-Life from Model Lake : 1.066E+009 hours (4.442E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.02e-005 36.2 1000 Water 50.2 4.32e+003 1000 Soil 49.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.61e+003 hr
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