1H-Pyrrole-2,5-dicarboxylic acid
c1cc([nH]c1C(=O)O)C(=O)O
InChI=1S/C6H5NO4/c8-5(9)3-1-2-4(7-3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)
JLUIOEOHOOLSJC-UHFFFAOYSA-N
CSID:10020880, http://www.chemspider.com/Chemical-Structure.10020880.html (accessed 14:01, Dec 4, 2023)
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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.26 (Adapted Stein & Brown method) Melting Pt (deg C): 142.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-006 (Modified Grain method) Subcooled liquid VP: 6.38E-005 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): 2.039e+004 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.134E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -12.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0274 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0321 (weeks ) Biowin4 (Primary Survey Model) : 3.6394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0211 Biowin6 (MITI Non-Linear Model): 0.9600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1764 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): 0.00851 Pa (6.38E-005 mm Hg) Log Koa (Koawin est ): 13.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000353 Octanol/air (Koa) model: 7.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0126 Mackay model : 0.0274 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1515 E-12 cm3/molecule-sec Half-Life = 0.880 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.8 Log Koc: 1.589 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: 0.64 (estimated) Volatilization from Water: Henry LC: 3.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.981E+011 hours (8.256E+009 days) Half-Life from Model Lake : 2.162E+012 hours (9.007E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.59e-008 21.1 1000 Water 36.8 360 1000 Soil 63.1 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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