Try beta.chemspider
4-[(Methoxycarbonyl)oxy]benzoic acid
COC(=O)Oc1ccc(cc1)C(=O)O
InChI=1S/C9H8O5/c1-13-9(12)14-7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
FOQJFNDGCQAUCE-UHFFFAOYSA-N
CSID:11258363, http://www.chemspider.com/Chemical-Structure.11258363.html (accessed 01:27, Jul 2, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.15 (Adapted Stein & Brown method) Melting Pt (deg C): 83.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000238 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): 3336 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1667.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.029E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -6.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8310 Biowin2 (Non-Linear Model) : 0.9337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8536 (weeks ) Biowin4 (Primary Survey Model) : 3.5725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5388 Biowin6 (MITI Non-Linear Model): 0.4521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6404 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): 0.0317 Pa (0.000238 mm Hg) Log Koa (Koawin est ): 8.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-005 Octanol/air (Koa) model: 2.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0034 Mackay model : 0.00751 Octanol/air (Koa) model: 0.00222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4822 E-12 cm3/molecule-sec Half-Life = 7.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 86.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00545 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.76 Log Koc: 1.198 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: 1.33 (estimated) Volatilization from Water: Henry LC: 4.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+005 hours (7396 days) Half-Life from Model Lake : 1.936E+006 hours (8.068E+004 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0982 173 1000 Water 31.4 360 1000 Soil 68.5 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 629 hr
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