2-[(Trichloromethyl)sulfanyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2
LDVVMCZRFWMZSG-UHFFFAOYSA-N
CSID:8287, http://www.chemspider.com/Chemical-Structure.8287.html (accessed 16:05, May 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.74 Log Kow (Exper. database match) = 2.80 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.61 (Adapted Stein & Brown method) Melting Pt (deg C): 183.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-008 (Modified Grain method) MP (exp database): 178 deg C VP (exp database): 9.00E-08 mm Hg at 25 deg C Subcooled liquid VP: 2.93E-006 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): 49.49 log Kow used: 2.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.1 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 700.03 mg/L Wat Sol (Exper. database match) = 5.10 Exper. Ref: WAUCHOPE,RD ET AL (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-009 atm-m3/mole Group Method: Incomplete Exper Database: 7.00E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.046E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (exp database) Log Kaw used: -6.543 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0863 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8032 (months ) Biowin4 (Primary Survey Model) : 2.9588 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0345 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1497 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): 0.000391 Pa (2.93E-006 mm Hg) Log Koa (Koawin est ): 9.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00768 Octanol/air (Koa) model: 0.000541 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.217 Mackay model : 0.381 Octanol/air (Koa) model: 0.0415 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.6191 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.465 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.299 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 862.2 Log Koc: 2.936 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 = 1.456 (BCF = 28.58) log Kow used: 2.80 (expkow database) Volatilization from Water: Henry LC: 7E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.45E+005 hours (6042 days) Half-Life from Model Lake : 1.582E+006 hours (6.592E+004 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.021 0.936 1000 Water 15.8 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.251 1.3e+004 0 Persistence Time: 1.68e+003 hr
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