Try beta.chemspider
4-Methoxybenzoic anhydride
COc1ccc(cc1)C(=O)OC(=O)c2ccc(cc2)OC
InChI=1S/C16H14O5/c1-19-13-7-3-11(4-8-13)15(17)21-16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
YGMHIBLUWGDWKP-UHFFFAOYSA-N
CSID:63122, http://www.chemspider.com/Chemical-Structure.63122.html (accessed 14:45, May 11, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.73 (Adapted Stein & Brown method) Melting Pt (deg C): 112.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-005 (Modified Grain method) MP (exp database): 92-97 deg C Subcooled liquid VP: 9.65E-005 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): 109.2 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.520E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -6.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8751 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4503 (weeks-months) Biowin4 (Primary Survey Model) : 3.5889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3175 Biowin6 (MITI Non-Linear Model): 0.1097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2695 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): 0.0129 Pa (9.65E-005 mm Hg) Log Koa (Koawin est ): 9.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000233 Octanol/air (Koa) model: 0.000379 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00835 Mackay model : 0.0183 Octanol/air (Koa) model: 0.0295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8650 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.8 Log Koc: 2.326 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.647E+003 L/mol-sec Kb Half-Life at pH 8: 1.738 minutes Kb Half-Life at pH 7: 17.379 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.221 (BCF = 16.63) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 4.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.026E+005 hours (8441 days) Half-Life from Model Lake : 2.21E+006 hours (9.209E+004 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 0.0357 6.28 1000 Water 17 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.137 8.1e+003 0 Persistence Time: 1.51e+003 hr
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