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2-[4-(Isobutoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid
CC(C)COC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)O
InChI=1S/C20H17NO6/c1-11(2)10-27-20(26)12-3-6-14(7-4-12)21-17(22)15-8-5-13(19(24)25)9-16(15)18(21)23/h3-9,11H,10H2,1-2H3,(H,24,25)
ACWSKMLQAVHKOD-UHFFFAOYSA-N
CSID:949873, http://www.chemspider.com/Chemical-Structure.949873.html (accessed 18:50, Apr 24, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.03 (Adapted Stein & Brown method) Melting Pt (deg C): 261.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-013 (Modified Grain method) Subcooled liquid VP: 5.79E-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): 10.45 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.31508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.985E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9237 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6154 (weeks-months) Biowin4 (Primary Survey Model) : 3.5544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3970 Biowin6 (MITI Non-Linear Model): 0.1214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3065 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): 7.72E-009 Pa (5.79E-011 mm Hg) Log Koa (Koawin est ): 15.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 389 Octanol/air (Koa) model: 494 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 = 9.3701 E-12 cm3/molecule-sec Half-Life = 1.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.698 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 : 15.39 Log Koc: 1.187 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.236E-002 L/mol-sec Kb Half-Life at pH 8: 110.862 days Kb Half-Life at pH 7: 3.035 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.014E+010 hours (2.922E+009 days) Half-Life from Model Lake : 7.651E+011 hours (3.188E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00331 27.4 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.372 8.1e+003 0 Persistence Time: 1.79e+003 hr
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