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2-Hydroxy-4-(2-oxo-1-pyrrolidinyl)benzoate
c1cc(c(cc1N2CCCC2=O)O)C(=O)[O-]
InChI=1S/C11H11NO4/c13-9-6-7(3-4-8(9)11(15)16)12-5-1-2-10(12)14/h3-4,6,13H,1-2,5H2,(H,15,16)/p-1
YGPRYYXPWYNZBJ-UHFFFAOYSA-M
CSID:4381169, http://www.chemspider.com/Chemical-Structure.4381169.html (accessed 03:35, Jul 4, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.18 (Adapted Stein & Brown method) Melting Pt (deg C): 179.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-009 (Modified Grain method) Subcooled liquid VP: 2.95E-007 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): 1587 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.335E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1451 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8004 (weeks ) Biowin4 (Primary Survey Model) : 3.7814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7057 Biowin6 (MITI Non-Linear Model): 0.7367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0318 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.93E-005 Pa (2.95E-007 mm Hg) Log Koa (Koawin est ): 12.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0763 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.734 Mackay model : 0.859 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6748 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.498 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.73 Log Koc: 1.197 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: 1.56 (estimated) Volatilization from Water: Henry LC: 1.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.466E+009 hours (1.861E+008 days) Half-Life from Model Lake : 4.872E+010 hours (2.03E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.88e-005 3 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
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