Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,2S,3R,4r,5S,6R,7S)-1,3,4,5,7,8,9,10,10-Nonachlorotricyclo[5.2.1.0~2,6~]dec-8-ene
[C@@H]12[C@@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-
OCHOKXCPKDPNQU-DFACZZRHSA-N
CSID:16736504, http://www.chemspider.com/Chemical-Structure.16736504.html (accessed 23:24, Apr 25, 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) = 6.44 Log Kow (Exper. database match) = 6.08 Exper. Ref: Simpson,CD et al. (1995) Log Kow (Exper. database match) = 6.35 Exper. Ref: Simpson,CD et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.47 (Adapted Stein & Brown method) Melting Pt (deg C): 148.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-006 (Modified Grain method) VP (exp database): 1.00E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.65E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.00612 log Kow used: 6.35 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.063E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (exp database) Log Kaw used: -2.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.344 Log Koa (experimental database): 9.660 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0182 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.0225 (recalcitrant) Biowin4 (Primary Survey Model) : 1.8410 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3346 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1013 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Exp database): 9.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.00112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.0824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8695 E-12 cm3/molecule-sec Half-Life = 2.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.359 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003579 E-17 cm3/molecule-sec Half-Life = 320.239 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.462E+005 Log Koc: 5.165 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 = 4.189 (BCF = 1.547e+004) log Kow used: 6.35 (expkow database) Volatilization from Water: Henry LC: 2.48E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.91 hours (2.163 days) Half-Life from Model Lake : 743 hours (30.96 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.40 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.144 52.4 1000 Water 1.14 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 54.7 3.89e+004 0 Persistence Time: 9.74e+003 hr
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