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2-[5-({3-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene}methyl)-2-furyl]benzonitrile
c1ccc(c(c1)C#N)c2ccc(o2)C=C3C(=O)N(C(=O)S3)Cc4cc5c(cc4Cl)OCO5
InChI=1S/C23H13ClN2O5S/c24-17-9-20-19(29-12-30-20)7-14(17)11-26-22(27)21(32-23(26)28)8-15-5-6-18(31-15)16-4-2-1-3-13(16)10-25/h1-9H,11-12H2
POWPHQFCGKLZIX-UHFFFAOYSA-N
CSID:4248638, http://www.chemspider.com/Chemical-Structure.4248638.html (accessed 12:57, May 15, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.13 (Adapted Stein & Brown method) Melting Pt (deg C): 301.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-016 (Modified Grain method) Subcooled liquid VP: 3.07E-013 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): 0.03995 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.851E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -12.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4349 Biowin2 (Non-Linear Model) : 0.1034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8138 (months ) Biowin4 (Primary Survey Model) : 3.0124 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3634 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6097 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): 4.09E-011 Pa (3.07E-013 mm Hg) Log Koa (Koawin est ): 16.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E+004 Octanol/air (Koa) model: 2.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6669 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.314 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.616E+004 Log Koc: 4.209 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 = 2.092 (BCF = 123.5) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 9.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+011 hours (5.668E+009 days) Half-Life from Model Lake : 1.484E+012 hours (6.183E+010 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.046 2.19 1000 Water 12.8 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 1.83e+003 hr
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