Try beta.chemspider
4-Aminobenzoic acid
c1cc(ccc1C(=O)O)N
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
ALYNCZNDIQEVRV-UHFFFAOYSA-N
CSID:953, http://www.chemspider.com/Chemical-Structure.953.html (accessed 10:35, Apr 24, 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) = 0.96 Log Kow (Exper. database match) = 0.83 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.70 (Adapted Stein & Brown method) Melting Pt (deg C): 94.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method) MP (exp database): 188.5 deg C Subcooled liquid VP: 0.0013 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): 1.683e+004 log Kow used: 0.83 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6110 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5539.5 mg/L Wat Sol (Exper. database match) = 6110.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-011 atm-m3/mole Group Method: 1.86E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.702E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (exp database) Log Kaw used: -8.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 0.8287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8490 (weeks ) Biowin4 (Primary Survey Model) : 3.5492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5563 Biowin6 (MITI Non-Linear Model): 0.5660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4421 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): 0.173 Pa (0.0013 mm Hg) Log Koa (Koawin est ): 9.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-005 Octanol/air (Koa) model: 0.00106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000625 Mackay model : 0.00138 Octanol/air (Koa) model: 0.0781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3784 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.179 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.83 (expkow database) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.686E+007 hours (1.536E+006 days) Half-Life from Model Lake : 4.021E+008 hours (1.676E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000425 6.36 1000 Water 35.8 360 1000 Soil 64.1 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 600 hr
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