- 1 of 1 defined stereocentres
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-5-isoindolinecarboxylic acid
C1=CC(=CC=C1C[C@H](C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)O
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
QISJEFYTLZTWIQ-CQSZACIVSA-N
CSID:5376302, http://www.chemspider.com/Chemical-Structure.5376302.html (accessed 01:16, Mar 29, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.33 (Adapted Stein & Brown method) Melting Pt (deg C): 287.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-016 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 242.3 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 899.3 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 : 7.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.605E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -19.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9984 Biowin2 (Non-Linear Model) : 0.9252 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8480 (weeks ) Biowin4 (Primary Survey Model) : 3.6996 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2286 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4135 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): 1.47E-011 Pa (1.1E-013 mm Hg) Log Koa (Koawin est ): 21.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+005 Octanol/air (Koa) model: 1.57E+009 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 = 65.5470 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.958 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 : 764 Log Koc: 2.883 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: 2.29 (estimated) Volatilization from Water: Henry LC: 7.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+018 hours (6.148E+016 days) Half-Life from Model Lake : 1.61E+019 hours (6.706E+017 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 2.34e-007 3.92 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 738 hr
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