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N-[3-(2H-Tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
c1cc(cc(c1)NC(=O)c2cccc(c2)C(F)(F)F)c3n[nH]nn3
InChI=1S/C15H10F3N5O/c16-15(17,18)11-5-1-4-10(7-11)14(24)19-12-6-2-3-9(8-12)13-20-22-23-21-13/h1-8H,(H,19,24)(H,20,21,22,23)
DVYVZPGHRBVPAG-UHFFFAOYSA-N
CSID:4967614, http://www.chemspider.com/Chemical-Structure.4967614.html (accessed 21:09, Apr 26, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.34 (Adapted Stein & Brown method) Melting Pt (deg C): 227.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-011 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 204.6 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.344E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -11.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2786 Biowin2 (Non-Linear Model) : 0.0090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8955 (months ) Biowin4 (Primary Survey Model) : 3.2979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0348 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 5.84E-007 Pa (4.38E-009 mm Hg) Log Koa (Koawin est ): 13.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14 Octanol/air (Koa) model: 4.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1015 E-12 cm3/molecule-sec Half-Life = 0.484 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.807 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.307E+004 Log Koc: 4.725 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 = 0.726 (BCF = 5.323) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 9.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+010 hours (4.815E+008 days) Half-Life from Model Lake : 1.261E+011 hours (5.252E+009 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000219 11.6 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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