Try beta.chemspider
2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)SC(Cl)(Cl)Cl
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
HKIOYBQGHSTUDB-UHFFFAOYSA-N
CSID:8288, http://www.chemspider.com/Chemical-Structure.8288.html (accessed 01:46, Apr 27, 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) = 2.84 Log Kow (Exper. database match) = 2.85 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.81 (Adapted Stein & Brown method) Melting Pt (deg C): 188.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) MP (exp database): 177 dec deg C VP (exp database): 1.57E-07 mm Hg at 25 deg C Subcooled liquid VP: 5E-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): 47.35 log Kow used: 2.85 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1 mg/L (20 deg C) Exper. Ref: FURER,R & GEIGER,M (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.516 mg/L Wat Sol (Exper. database match) = 1.00 Exper. Ref: FURER,R & GEIGER,M (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Exper Database: 7.66E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.145E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (exp database) Log Kaw used: -5.504 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0883 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8122 (months ) Biowin4 (Primary Survey Model) : 2.9646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0664 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0762 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): 0.000667 Pa (5E-006 mm Hg) Log Koa (Koawin est ): 8.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0045 Octanol/air (Koa) model: 5.55E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.265 Octanol/air (Koa) model: 0.00442 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7492 E-12 cm3/molecule-sec Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.150 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.9 Log Koc: 2.158 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 = 1.494 (BCF = 31.22) log Kow used: 2.85 (expkow database) Volatilization from Water: Henry LC: 7.66E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.316E+004 hours (548.5 days) Half-Life from Model Lake : 1.438E+005 hours (5990 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.215 16.3 1000 Water 14.4 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.255 1.3e+004 0 Persistence Time: 1.88e+003 hr
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