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1,2-O-(2,2,2-Trichloroethylidene)hexofuranose
C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2
OJYGBLRPYBAHRT-UHFFFAOYSA-N
Date of deprecation: 15:23, Jan 19, 2015 Reason for deprecation: Deprecate record: 5 undefined stereocentres
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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) = 0.68 Log Kow (Exper. database match) = 1.02 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.93 (Adapted Stein & Brown method) Melting Pt (deg C): 146.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-009 (Modified Grain method) MP (exp database): 182-184 deg C Subcooled liquid VP: 4.75E-008 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): 1453 log Kow used: 1.02 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4440 mg/L (15 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 4440.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-017 atm-m3/mole Group Method: 6.29E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.083E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (exp database) Log Kaw used: -14.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4838 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2374 (months ) Biowin4 (Primary Survey Model) : 3.3050 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4110 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1418 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): 6.33E-006 Pa (4.75E-008 mm Hg) Log Koa (Koawin est ): 15.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.474 Octanol/air (Koa) model: 653 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2241 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.191 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (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 = 0.085 (BCF = 1.217) log Kow used: 1.02 (expkow database) Volatilization from Water: Henry LC: 9.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.071E+013 hours (4.461E+011 days) Half-Life from Model Lake : 1.168E+014 hours (4.867E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.38e-008 6.38 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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