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2-[1-(1H-Benzotriazol-1-yl)-4-(methylsulfonyl)-1-oxo-2-butanyl]-1H-isoindole-1,3(2H)-dione
CS(=O)(=O)CCC(C(=O)n1c2ccccc2nn1)N3C(=O)c4ccccc4C3=O
InChI=1S/C19H16N4O5S/c1-29(27,28)11-10-16(19(26)23-15-9-5-4-8-14(15)20-21-23)22-17(24)12-6-2-3-7-13(12)18(22)25/h2-9,16H,10-11H2,1H3
MJLKHVXVDGDMDN-UHFFFAOYSA-N
CSID:575599, http://www.chemspider.com/Chemical-Structure.575599.html (accessed 08:53, May 14, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.77 (Adapted Stein & Brown method) Melting Pt (deg C): 293.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-016 (Modified Grain method) Subcooled liquid VP: 8.9E-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): 840.1 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3235.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.956E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -14.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5512 Biowin2 (Non-Linear Model) : 0.0548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2878 (weeks-months) Biowin4 (Primary Survey Model) : 3.2527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4005 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1208 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): 1.19E-010 Pa (8.9E-013 mm Hg) Log Koa (Koawin est ): 15.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+004 Octanol/air (Koa) model: 372 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 = 38.5888 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.326 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.691E+004 Log Koc: 4.430 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.982E+013 hours (8.257E+011 days) Half-Life from Model Lake : 2.162E+014 hours (9.008E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00176 6.65 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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