Try beta.chemspider
2-{2-[5-(4-Chlorophenyl)-2H-tetrazol-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)CCn3nc(nn3)c4ccc(cc4)Cl
InChI=1S/C17H12ClN5O2/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
VOWLZVUYLBGAAU-UHFFFAOYSA-N
CSID:1893165, http://www.chemspider.com/Chemical-Structure.1893165.html (accessed 12:27, Apr 23, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.56 (Adapted Stein & Brown method) Melting Pt (deg C): 255.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 39.7 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.409E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -10.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3967 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2108 (months ) Biowin4 (Primary Survey Model) : 3.1720 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1696 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2776 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 13.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 6.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7252 E-12 cm3/molecule-sec Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.648 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 = 1.257 (BCF = 18.07) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.671E+009 hours (1.529E+008 days) Half-Life from Model Lake : 4.004E+010 hours (1.669E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.0194 11.3 1000 Water 14.5 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.135 1.3e+004 0 Persistence Time: 2.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight