N-{[1-(4-Fluorophenyl)-1H-tetrazol-5-yl]methyl}-1-benzofuran-2-carboxamide
c1ccc2c(c1)cc(o2)C(=O)NCc3nnnn3c4ccc(cc4)F
InChI=1S/C17H12FN5O2/c18-12-5-7-13(8-6-12)23-16(20-21-22-23)10-19-17(24)15-9-11-3-1-2-4-14(11)25-15/h1-9H,10H2,(H,19,24)
HWPCPMMGIYRIRS-UHFFFAOYSA-N
CSID:18413455, http://www.chemspider.com/Chemical-Structure.18413455.html (accessed 04:19, Apr 19, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.37 (Adapted Stein & Brown method) Melting Pt (deg C): 229.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 318 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 859.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.875E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -15.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0129 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9926 (months ) Biowin4 (Primary Survey Model) : 3.5800 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1291 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5980 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): 4.35E-007 Pa (3.26E-009 mm Hg) Log Koa (Koawin est ): 16.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9 Octanol/air (Koa) model: 1.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3251 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.138E+005 Log Koc: 5.788 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 = 0.532 (BCF = 3.4) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 1.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.844E+013 hours (2.435E+012 days) Half-Life from Model Lake : 6.375E+014 hours (2.656E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 6.69e-008 5.66 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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