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N-(4-Chlorophenyl)-3-(1H-tetrazol-1-yl)benzamide
c1cc(cc(c1)n2cnnn2)C(=O)Nc3ccc(cc3)Cl
InChI=1S/C14H10ClN5O/c15-11-4-6-12(7-5-11)17-14(21)10-2-1-3-13(8-10)20-9-16-18-19-20/h1-9H,(H,17,21)
MBSVTIIIKZRIJJ-UHFFFAOYSA-N
CSID:747728, http://www.chemspider.com/Chemical-Structure.747728.html (accessed 00:29, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.39 (Adapted Stein & Brown method) Melting Pt (deg C): 210.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-010 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 604 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 438.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.514E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -13.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6326 Biowin2 (Non-Linear Model) : 0.3609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2760 (weeks-months) Biowin4 (Primary Survey Model) : 3.4554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0272 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9929 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): 4.79E-006 Pa (3.59E-008 mm Hg) Log Koa (Koawin est ): 15.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.627 Octanol/air (Koa) model: 546 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1530 E-12 cm3/molecule-sec Half-Life = 2.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.204E+004 Log Koc: 4.081 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 = 0.481 (BCF = 3.026) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.73E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.717E+012 hours (1.132E+011 days) Half-Life from Model Lake : 2.964E+013 hours (1.235E+012 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 1.49e-007 49.8 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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