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6-Chloro-2-cyclohexyl-3-oxo-5-isoindolinesulfonamide
c1c2c(cc(c1Cl)S(=O)(=O)N)C(=O)N(C2)C3CCCCC3
InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)
VPMWFZKOWULPGT-UHFFFAOYSA-N
CSID:15615, http://www.chemspider.com/Chemical-Structure.15615.html (accessed 00:52, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.02 (Adapted Stein & Brown method) Melting Pt (deg C): 209.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.09E-011 (Modified Grain method) MP (exp database): 267 deg C Subcooled liquid VP: 4.12E-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): 174.7 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 16 mg/L (25 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.833 mg/L Wat Sol (Exper. database match) = 16.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.251E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -10.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6187 Biowin2 (Non-Linear Model) : 0.2720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2117 (months ) Biowin4 (Primary Survey Model) : 3.4134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0615 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8929 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): 5.49E-006 Pa (4.12E-008 mm Hg) Log Koa (Koawin est ): 12.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.546 Octanol/air (Koa) model: 1.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2139 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.449 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 673.7 Log Koc: 2.828 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 = 0.812 (BCF = 6.486) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 4.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.571E+009 hours (1.071E+008 days) Half-Life from Model Lake : 2.804E+010 hours (1.168E+009 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000453 6.9 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.85e+003 hr
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