N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide
Cc1nn(c(=O)n1C(F)F)c2cc(c(cc2Cl)Cl)NS(=O)(=O)C
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
OORLZFUTLGXMEF-UHFFFAOYSA-N
CSID:77887, http://www.chemspider.com/Chemical-Structure.77887.html (accessed 07:32, Mar 29, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.50 (Adapted Stein & Brown method) Melting Pt (deg C): 202.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-008 (Modified Grain method) MP (exp database): 122 deg C VP (exp database): 9.75E-10 mm Hg at 25 deg C Subcooled liquid VP: 8.88E-009 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 20.17 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.11 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 6 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4313 mg/L Wat Sol (Exper. database match) = 0.11 Exper. Ref: TOMLIN,C (1997); pH 6 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.778E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -9.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1984 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9303 (months ) Biowin4 (Primary Survey Model) : 2.9584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4261 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4843 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): 1.18E-006 Pa (8.88E-009 mm Hg) Log Koa (Koawin est ): 12.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 0.535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.4552 E-12 cm3/molecule-sec Half-Life = 0.437 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2309 Log Koc: 3.363 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 = 1.338 (BCF = 21.79) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.295E+008 hours (9.562E+006 days) Half-Life from Model Lake : 2.504E+009 hours (1.043E+008 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 6.76e-005 10.5 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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