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Phenyl 4-aminobenzoate
c1ccc(cc1)OC(=O)c2ccc(cc2)N
InChI=1S/C13H11NO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H,14H2
HGRXBNZHQKXDPL-UHFFFAOYSA-N
CSID:1064933, http://www.chemspider.com/Chemical-Structure.1064933.html (accessed 14:25, Jun 29, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.00 (Adapted Stein & Brown method) Melting Pt (deg C): 112.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 261.6 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.856E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -6.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7145 Biowin2 (Non-Linear Model) : 0.9812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7552 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3378 Biowin6 (MITI Non-Linear Model): 0.2093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0894 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (Koawin est ): 9.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: 0.000439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: 0.0339 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.1405 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.6 Log Koc: 2.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.592E-002 L/mol-sec Kb Half-Life at pH 8: 309.444 days Kb Half-Life at pH 7: 8.472 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.243 (BCF = 17.49) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 4.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.887E+005 hours (7864 days) Half-Life from Model Lake : 2.059E+006 hours (8.579E+004 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0627 2.56 1000 Water 20.6 360 1000 Soil 79.2 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 649 hr
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