Try beta.chemspider
N-(3-Chlorophenyl)-1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Cc1ccc(cc1C)n2c(c(nn2)C(=O)Nc3cccc(c3)Cl)C
InChI=1S/C18H17ClN4O/c1-11-7-8-16(9-12(11)2)23-13(3)17(21-22-23)18(24)20-15-6-4-5-14(19)10-15/h4-10H,1-3H3,(H,20,24)
ARFISIVYNPRIMR-UHFFFAOYSA-N
CSID:1603513, http://www.chemspider.com/Chemical-Structure.1603513.html (accessed 14:50, Jun 16, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.75 (Adapted Stein & Brown method) Melting Pt (deg C): 224.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-011 (Modified Grain method) Subcooled liquid VP: 6.46E-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): 0.5451 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.908E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7770 Biowin2 (Non-Linear Model) : 0.6402 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9607 (months ) Biowin4 (Primary Survey Model) : 3.1905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0129 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9174 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): 8.61E-007 Pa (6.46E-009 mm Hg) Log Koa (Koawin est ): 18.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48 Octanol/air (Koa) model: 3.16E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0828 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.391 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (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 = 3.007 (BCF = 1015) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.788E+011 hours (3.662E+010 days) Half-Life from Model Lake : 9.586E+012 hours (3.994E+011 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 1.04e-006 12.8 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.31e+003 hr
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