1-(3,5-Dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
Cc1nc(nn1c2cc(cc(c2)Cl)Cl)C(=O)O
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
CZTNDZALWLHXBA-UHFFFAOYSA-N
CSID:2044437, http://www.chemspider.com/Chemical-Structure.2044437.html (accessed 08:44, Mar 28, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.69 (Adapted Stein & Brown method) Melting Pt (deg C): 170.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method) Subcooled liquid VP: 4.56E-006 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): 84.51 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.016E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -11.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4847 Biowin2 (Non-Linear Model) : 0.1316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1977 (months ) Biowin4 (Primary Survey Model) : 3.0637 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3581 Biowin6 (MITI Non-Linear Model): 0.0657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3609 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): 0.000608 Pa (4.56E-006 mm Hg) Log Koa (Koawin est ): 14.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00493 Octanol/air (Koa) model: 46.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.151 Mackay model : 0.283 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4323 E-12 cm3/molecule-sec Half-Life = 4.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 52.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1287 Log Koc: 3.110 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: 2.72 (estimated) Volatilization from Water: Henry LC: 6.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+010 hours (5.944E+008 days) Half-Life from Model Lake : 1.556E+011 hours (6.484E+009 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 4.48e-007 106 1000 Water 12.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.166 1.3e+004 0 Persistence Time: 2.53e+003 hr
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