Try beta.chemspider
1,1',2,2'-Tetrahydro-5H,5'H-2,2'-bipyrrole-5,5,5',5'-tetracarboxylic acid
O=C(O)C1(/C=C\C(N1)C2\C=C/C(C(=O)O)(C(=O)O)N2)C(=O)O
InChI=1S/C12H12N2O8/c15-7(16)11(8(17)18)3-1-5(13-11)6-2-4-12(14-6,9(19)20)10(21)22/h1-6,13-14H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
KSMYIXDRPQTWOW-UHFFFAOYSA-N
CSID:9567700, http://www.chemspider.com/Chemical-Structure.9567700.html (accessed 07:33, May 13, 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) = -3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.38 (Adapted Stein & Brown method) Melting Pt (deg C): 323.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 6.297e+004 log Kow used: -3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2016e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.34 (KowWin est) Log Kaw used: -24.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8295 Biowin2 (Non-Linear Model) : 0.4802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5922 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7192 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7593 Biowin6 (MITI Non-Linear Model): 0.1340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0541 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): 4.96E-009 Pa (3.72E-011 mm Hg) Log Koa (Koawin est ): 21.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 605 Octanol/air (Koa) model: 9.66E+008 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 = 269.2853 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.598 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs 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 : 5950 Log Koc: 3.775 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: -3.34 (estimated) Volatilization from Water: Henry LC: 2.84E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.643E+023 hours (1.518E+022 days) Half-Life from Model Lake : 3.974E+024 hours (1.656E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.33e-015 0.884 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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