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2-[(2-Chlorobenzylidene)amino]-1H-isoindole-1,3(2H)-dione
c1ccc(c(c1)C=NN2C(=O)c3ccccc3C2=O)Cl
InChI=1S/C15H9ClN2O2/c16-13-8-4-1-5-10(13)9-17-18-14(19)11-6-2-3-7-12(11)15(18)20/h1-9H
ZRRPREILZWWIAT-UHFFFAOYSA-N
CSID:247090, http://www.chemspider.com/Chemical-Structure.247090.html (accessed 01:40, Jul 4, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.50 (Adapted Stein & Brown method) Melting Pt (deg C): 208.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-010 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 9.813 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.939E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -7.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4296 Biowin2 (Non-Linear Model) : 0.0452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3634 (weeks-months) Biowin4 (Primary Survey Model) : 3.2716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0727 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2965 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): 6E-006 Pa (4.5E-008 mm Hg) Log Koa (Koawin est ): 10.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.5 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3398 E-12 cm3/molecule-sec Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2351 Log Koc: 3.371 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 = 2.173 (BCF = 148.8) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.024E+005 hours (2.51E+004 days) Half-Life from Model Lake : 6.571E+006 hours (2.738E+005 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.152 13.3 1000 Water 13.2 900 1000 Soil 85 1.8e+003 1000 Sediment 1.65 8.1e+003 0 Persistence Time: 1.52e+003 hr
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