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3-[(1,3-Dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbamoyl]phenyl acetate
CC(=O)Oc1cccc(c1)C(=O)Nc2ccc3c(c2)C(=O)N(C3=O)c4ccccc4
InChI=1S/C23H16N2O5/c1-14(26)30-18-9-5-6-15(12-18)21(27)24-16-10-11-19-20(13-16)23(29)25(22(19)28)17-7-3-2-4-8-17/h2-13H,1H3,(H,24,27)
VAHLNGNEKUDYDW-UHFFFAOYSA-N
CSID:1067204, http://www.chemspider.com/Chemical-Structure.1067204.html (accessed 18:48, May 21, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.77 (Adapted Stein & Brown method) Melting Pt (deg C): 299.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-016 (Modified Grain method) Subcooled liquid VP: 4.01E-013 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): 32.37 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.664E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0693 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4224 (weeks-months) Biowin4 (Primary Survey Model) : 3.7093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0904 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5665 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): 5.35E-011 Pa (4.01E-013 mm Hg) Log Koa (Koawin est ): 16.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.61E+004 Octanol/air (Koa) model: 8.51E+003 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 = 18.5352 E-12 cm3/molecule-sec Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.925 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 : 6503 Log Koc: 3.813 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.532E+000 L/mol-sec Kb Half-Life at pH 8: 3.169 days Kb Half-Life at pH 7: 31.687 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.079 (BCF = 12.01) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.136E+012 hours (3.39E+011 days) Half-Life from Model Lake : 8.875E+013 hours (3.698E+012 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.00614 13.9 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.56e+003 hr
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