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4-[(1,3-Dioxo-2-propyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]benzoate
CCCN1C(=O)c2ccc(cc2C1=O)C(=O)c3ccc(cc3)C(=O)[O-]
InChI=1S/C19H15NO5/c1-2-9-20-17(22)14-8-7-13(10-15(14)18(20)23)16(21)11-3-5-12(6-4-11)19(24)25/h3-8,10H,2,9H2,1H3,(H,24,25)/p-1
REZURHJGCPALBP-UHFFFAOYSA-M
CSID:3355245, http://www.chemspider.com/Chemical-Structure.3355245.html (accessed 23:25, Jun 15, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.92 (Adapted Stein & Brown method) Melting Pt (deg C): 257.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-013 (Modified Grain method) Subcooled liquid VP: 9.43E-011 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): 7.186 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.686E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7706 Biowin2 (Non-Linear Model) : 0.5468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5191 (weeks-months) Biowin4 (Primary Survey Model) : 3.3466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3600 Biowin6 (MITI Non-Linear Model): 0.0984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0142 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): 1.26E-008 Pa (9.43E-011 mm Hg) Log Koa (Koawin est ): 17.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 239 Octanol/air (Koa) model: 7.1E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.7141 E-12 cm3/molecule-sec Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.651 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 : 27.94 Log Koc: 1.446 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 = 0.500 (BCF = 3.162) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.747E+012 hours (1.561E+011 days) Half-Life from Model Lake : 4.087E+013 hours (1.703E+012 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 3.52e-005 11.3 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.899 8.1e+003 0 Persistence Time: 1.84e+003 hr
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