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N-{[3-(Isobutyrylamino)phenyl]carbamothioyl}-1,3-benzodioxole-5-carboxamide
CC(C)C(=O)Nc1cccc(c1)NC(=S)NC(=O)c2ccc3c(c2)OCO3
InChI=1S/C19H19N3O4S/c1-11(2)17(23)20-13-4-3-5-14(9-13)21-19(27)22-18(24)12-6-7-15-16(8-12)26-10-25-15/h3-9,11H,10H2,1-2H3,(H,20,23)(H2,21,22,24,27)
UYRFBOJBKFJRKF-UHFFFAOYSA-N
CSID:1653431, http://www.chemspider.com/Chemical-Structure.1653431.html (accessed 00:58, Jul 6, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.71 (Adapted Stein & Brown method) Melting Pt (deg C): 272.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-014 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 205.9 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.035E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -12.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4998 Biowin2 (Non-Linear Model) : 0.2228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1674 (months ) Biowin4 (Primary Survey Model) : 3.8885 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0304 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4293 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): 1.73E-009 Pa (1.3E-011 mm Hg) Log Koa (Koawin est ): 14.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E+003 Octanol/air (Koa) model: 33.2 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 = 392.5626 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.618 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 17.67 Log Koc: 1.247 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 = 0.438 (BCF = 2.742) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 5.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.105E+011 hours (8.772E+009 days) Half-Life from Model Lake : 2.297E+012 hours (9.569E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0054 0.582 1000 Water 36.2 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.32e+003 hr
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