Try beta.chemspider
Methyl 7-methoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
COc1cc(cc2c1OC(O2)(c3ccccc3)c4ccccc4)C(=O)OC
InChI=1S/C22H18O5/c1-24-18-13-15(21(23)25-2)14-19-20(18)27-22(26-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3
WVRUKYMJAFHADO-UHFFFAOYSA-N
CSID:4240302, http://www.chemspider.com/Chemical-Structure.4240302.html (accessed 01:13, May 3, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.76 (Adapted Stein & Brown method) Melting Pt (deg C): 194.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-009 (Modified Grain method) Subcooled liquid VP: 2.11E-007 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): 0.04073 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.097E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -9.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2172 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1961 (months ) Biowin4 (Primary Survey Model) : 3.6416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7305 Biowin6 (MITI Non-Linear Model): 0.5885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3398 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): 2.81E-005 Pa (2.11E-007 mm Hg) Log Koa (Koawin est ): 15.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.794 Mackay model : 0.895 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.0120 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.081E+005 Log Koc: 5.034 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.032E-002 L/mol-sec Kb Half-Life at pH 8: 2.128 years Kb Half-Life at pH 7: 21.276 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.905 (BCF = 8031) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.145E+007 hours (2.977E+006 days) Half-Life from Model Lake : 7.794E+008 hours (3.248E+007 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.000262 4.67 1000 Water 2.45 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 47 1.3e+004 0 Persistence Time: 5.18e+003 hr
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