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N-{[4-(Diallylsulfamoyl)phenyl]carbamothioyl}-3-methylbenzamide
Cc1cccc(c1)C(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N(CC=C)CC=C
InChI=1S/C21H23N3O3S2/c1-4-13-24(14-5-2)29(26,27)19-11-9-18(10-12-19)22-21(28)23-20(25)17-8-6-7-16(3)15-17/h4-12,15H,1-2,13-14H2,3H3,(H2,22,23,25,28)
IMGZODUTNLTISH-UHFFFAOYSA-N
CSID:1032072, http://www.chemspider.com/Chemical-Structure.1032072.html (accessed 03:40, Jul 4, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.03 (Adapted Stein & Brown method) Melting Pt (deg C): 270.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-014 (Modified Grain method) Subcooled liquid VP: 1.73E-011 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): 0.1717 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0180 Biowin2 (Non-Linear Model) : 0.9463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.5703 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0694 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8240 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): 2.31E-009 Pa (1.73E-011 mm Hg) Log Koa (Koawin est ): 16.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+003 Octanol/air (Koa) model: 8.59E+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 = 86.9074 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.477 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs 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 : 5258 Log Koc: 3.721 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 = 2.967 (BCF = 927.1) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.019E+010 hours (1.258E+009 days) Half-Life from Model Lake : 3.293E+011 hours (1.372E+010 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0122 2.35 1000 Water 7.77 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 13.9 1.3e+004 0 Persistence Time: 2.85e+003 hr
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