Try beta.chemspider
2-{2-[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
Fc4ccc(c1nn(nn1)CCN2C(=O)c3ccccc3C2=O)cc4
InChI=1S/C17H12FN5O2/c18-12-7-5-11(6-8-12)15-19-21-23(20-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8H,9-10H2
MOINYAJFIVPSRD-UHFFFAOYSA-N
CSID:6025072, http://www.chemspider.com/Chemical-Structure.6025072.html (accessed 00:18, Apr 27, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.19 (Adapted Stein & Brown method) Melting Pt (deg C): 245.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-012 (Modified Grain method) Subcooled liquid VP: 4.39E-010 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): 119.4 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.654E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -10.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2230 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0468 (months ) Biowin4 (Primary Survey Model) : 3.3745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1094 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1246 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): 5.85E-008 Pa (4.39E-010 mm Hg) Log Koa (Koawin est ): 12.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 51.3 Octanol/air (Koa) model: 1.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4810 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.466 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.544E+004 Log Koc: 4.549 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 = 0.915 (BCF = 8.224) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 4.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.273E+009 hours (9.472E+007 days) Half-Life from Model Lake : 2.48E+010 hours (1.033E+009 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 0.0103 10.9 1000 Water 21.2 1.44e+003 1000 Soil 78.7 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight