Try beta.chemspider
4,4'-Diamino-3,3'-biphenyldicarboxylic acid
c1cc(c(cc1c2ccc(c(c2)C(=O)O)N)C(=O)O)N
InChI=1S/C14H12N2O4/c15-11-3-1-7(5-9(11)13(17)18)8-2-4-12(16)10(6-8)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
IIQLVLWFQUUZII-UHFFFAOYSA-N
CSID:15617, http://www.chemspider.com/Chemical-Structure.15617.html (accessed 16:46, May 23, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.75 (Adapted Stein & Brown method) Melting Pt (deg C): 228.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-011 (Modified Grain method) Subcooled liquid VP: 3.59E-009 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): 131.1 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-020 atm-m3/mole Group Method: 5.11E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.340E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -18.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5041 Biowin2 (Non-Linear Model) : 0.5432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5033 (weeks-months) Biowin4 (Primary Survey Model) : 3.2537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3900 Biowin6 (MITI Non-Linear Model): 0.1019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2390 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): 4.79E-007 Pa (3.59E-009 mm Hg) Log Koa (Koawin est ): 20.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27 Octanol/air (Koa) model: 9.08E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9895 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1235 Log Koc: 3.092 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: 2.50 (estimated) Volatilization from Water: Henry LC: 5.11E-021 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.891E+017 hours (7.877E+015 days) Half-Life from Model Lake : 2.062E+018 hours (8.593E+016 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 1.59e-011 4.43 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 1.65e+003 hr
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