1-(3,4-Dimethylphenyl)-5-methyl-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
Cc1ccc(cc1)NC(=O)c2c(n(nn2)c3ccc(c(c3)C)C)C
InChI=1S/C19H20N4O/c1-12-5-8-16(9-6-12)20-19(24)18-15(4)23(22-21-18)17-10-7-13(2)14(3)11-17/h5-11H,1-4H3,(H,20,24)
NHZPPKPYDYKFGS-UHFFFAOYSA-N
CSID:1609472, http://www.chemspider.com/Chemical-Structure.1609472.html (accessed 08:42, Apr 18, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.65 (Adapted Stein & Brown method) Melting Pt (deg C): 220.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.89E-011 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 0.8736 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.808E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -13.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0238 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1375 (months ) Biowin4 (Primary Survey Model) : 3.3168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1090 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8869 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): 1.31E-006 Pa (9.79E-009 mm Hg) Log Koa (Koawin est ): 17.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3 Octanol/air (Koa) model: 1.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7052 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.443E+004 Log Koc: 4.736 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 = 2.932 (BCF = 854.5) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.696E+011 hours (2.373E+010 days) Half-Life from Model Lake : 6.213E+012 hours (2.589E+011 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 1.03e-006 9.61 1000 Water 7.11 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 11.6 1.3e+004 0 Persistence Time: 3.23e+003 hr
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