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N-Benzyl-1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Cc1c(nnn1c2ccc(cc2)Br)C(=O)NCc3ccccc3
InChI=1S/C17H15BrN4O/c1-12-16(17(23)19-11-13-5-3-2-4-6-13)20-21-22(12)15-9-7-14(18)8-10-15/h2-10H,11H2,1H3,(H,19,23)
HYEASZDFYHNYPT-UHFFFAOYSA-N
CSID:20523465, http://www.chemspider.com/Chemical-Structure.20523465.html (accessed 06:51, May 22, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.16 (Adapted Stein & Brown method) Melting Pt (deg C): 224.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-011 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 1.248 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.804E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -14.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8534 Biowin2 (Non-Linear Model) : 0.7552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1357 (months ) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0392 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7516 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): 8.4E-007 Pa (6.3E-009 mm Hg) Log Koa (Koawin est ): 18.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57 Octanol/air (Koa) model: 5.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3813 E-12 cm3/molecule-sec Half-Life = 0.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.345 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 : 1.685E+005 Log Koc: 5.227 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 = 2.516 (BCF = 328) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.446E+012 hours (2.686E+011 days) Half-Life from Model Lake : 7.032E+013 hours (2.93E+012 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 1.68e-007 16.7 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.82 1.3e+004 0 Persistence Time: 2.97e+003 hr
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