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N-(4-Chlorobenzyl)-4-(1H-tetrazol-1-yl)benzamide
c1cc(ccc1CNC(=O)c2ccc(cc2)n3cnnn3)Cl
InChI=1S/C15H12ClN5O/c16-13-5-1-11(2-6-13)9-17-15(22)12-3-7-14(8-4-12)21-10-18-19-20-21/h1-8,10H,9H2,(H,17,22)
GHIGPCXNQAWBHI-UHFFFAOYSA-N
CSID:1843943, http://www.chemspider.com/Chemical-Structure.1843943.html (accessed 03:23, Aug 9, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.99 (Adapted Stein & Brown method) Melting Pt (deg C): 215.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-010 (Modified Grain method) Subcooled liquid VP: 1.83E-008 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): 329.5 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 967.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.117E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6259 Biowin2 (Non-Linear Model) : 0.3163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2450 (months ) Biowin4 (Primary Survey Model) : 3.4352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0702 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0003 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): 2.44E-006 Pa (1.83E-008 mm Hg) Log Koa (Koawin est ): 16.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23 Octanol/air (Koa) model: 2.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1884 E-12 cm3/molecule-sec Half-Life = 0.754 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.986E+004 Log Koc: 4.999 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 = 0.644 (BCF = 4.406) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.642E+012 hours (3.601E+011 days) Half-Life from Model Lake : 9.428E+013 hours (3.928E+012 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 6.86e-008 18.1 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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