2-(Phosphonooxy)benzoic acid
c1ccc(c(c1)C(=O)O)OP(=O)(O)O
InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
FFKUDWZICMJVPA-UHFFFAOYSA-N
CSID:3300, http://www.chemspider.com/Chemical-Structure.3300.html (accessed 12:17, Apr 18, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.26 (Adapted Stein & Brown method) Melting Pt (deg C): 85.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-010 (Modified Grain method) MP (exp database): 169 deg C Subcooled liquid VP: 6.44E-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): 1.099e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.067e+005 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 : 1.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.484E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -15.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8206 Biowin2 (Non-Linear Model) : 0.9117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8051 (weeks ) Biowin4 (Primary Survey Model) : 3.5408 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4731 Biowin6 (MITI Non-Linear Model): 0.3004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7199 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): 8.59E-007 Pa (6.44E-009 mm Hg) Log Koa (Koawin est ): 15.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49 Octanol/air (Koa) model: 1.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1382 E-12 cm3/molecule-sec Half-Life = 5.002 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 60.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (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: 0.59 (estimated) Volatilization from Water: Henry LC: 1.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.777E+013 hours (1.99E+012 days) Half-Life from Model Lake : 5.211E+014 hours (2.171E+013 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 4.47e-007 120 1000 Water 37.1 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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