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3-Butoxy-N-{[2-(difluoromethoxy)phenyl]carbamothioyl}benzamide
CCCCOc1cccc(c1)C(=O)NC(=S)Nc2ccccc2OC(F)F
InChI=1S/C19H20F2N2O3S/c1-2-3-11-25-14-8-6-7-13(12-14)17(24)23-19(27)22-15-9-4-5-10-16(15)26-18(20)21/h4-10,12,18H,2-3,11H2,1H3,(H2,22,23,24,27)
GXLMXLKBPOLYBY-UHFFFAOYSA-N
CSID:1555522, http://www.chemspider.com/Chemical-Structure.1555522.html (accessed 02:32, Jul 8, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.46 (Adapted Stein & Brown method) Melting Pt (deg C): 225.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-011 (Modified Grain method) Subcooled liquid VP: 5.19E-009 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): 0.07174 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.633E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -10.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3523 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4012 (weeks-months) Biowin4 (Primary Survey Model) : 4.1128 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3809 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1923 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): 6.92E-007 Pa (5.19E-009 mm Hg) Log Koa (Koawin est ): 15.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34 Octanol/air (Koa) model: 957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4128 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1470 Log Koc: 3.167 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 = 3.506 (BCF = 3205) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.81E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.424E+008 hours (2.677E+007 days) Half-Life from Model Lake : 7.008E+009 hours (2.92E+008 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.00227 4.39 1000 Water 5.71 900 1000 Soil 60.5 1.8e+003 1000 Sediment 33.8 8.1e+003 0 Persistence Time: 2.68e+003 hr
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