Try beta.chemspider
2-{[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-5-hydroxybenzoic acid
c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)Nc3ccc(cc3C(=O)O)O
InChI=1S/C18H14N2O6/c21-10-5-6-14(13(9-10)18(25)26)19-15(22)7-8-20-16(23)11-3-1-2-4-12(11)17(20)24/h1-6,9,21H,7-8H2,(H,19,22)(H,25,26)
JHRQBXPDRFXSKN-UHFFFAOYSA-N
CSID:1034787, http://www.chemspider.com/Chemical-Structure.1034787.html (accessed 21:20, May 2, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.72 (Adapted Stein & Brown method) Melting Pt (deg C): 302.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-017 (Modified Grain method) Subcooled liquid VP: 1.27E-014 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): 59.88 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 287.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.786E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -21.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0817 Biowin2 (Non-Linear Model) : 0.9820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5062 (weeks-months) Biowin4 (Primary Survey Model) : 3.5894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3822 Biowin6 (MITI Non-Linear Model): 0.1012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0015 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): 1.69E-012 Pa (1.27E-014 mm Hg) Log Koa (Koawin est ): 24.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+006 Octanol/air (Koa) model: 2.45E+011 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 = 36.9617 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 22 Log Koc: 1.342 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: 2.33 (estimated) Volatilization from Water: Henry LC: 5.23E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.107E+020 hours (8.78E+018 days) Half-Life from Model Lake : 2.299E+021 hours (9.578E+019 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 7.3e-009 6.95 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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