Try beta.chemspider
Methyl 4-{[(diphenylphosphoryl)oxy]methyl}benzoate
O=C(OC)c1ccc(cc1)COP(=O)(c2ccccc2)c3ccccc3
InChI=1S/C21H19O4P/c1-24-21(22)18-14-12-17(13-15-18)16-25-26(23,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3
SSXWFDPKPYHUHJ-UHFFFAOYSA-N
CSID:9374464, http://www.chemspider.com/Chemical-Structure.9374464.html (accessed 00:32, Jul 6, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.14 (Adapted Stein & Brown method) Melting Pt (deg C): 90.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-008 (Modified Grain method) Subcooled liquid VP: 9.76E-008 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): 6.068 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.827E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0035 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5738 (weeks-months) Biowin4 (Primary Survey Model) : 3.5579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0257 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0214 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): 1.3E-005 Pa (9.76E-008 mm Hg) Log Koa (Koawin est ): 13.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.231 Octanol/air (Koa) model: 7.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.893 Mackay model : 0.949 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8209 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1421 Log Koc: 3.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.622E-002 L/mol-sec Kb Half-Life at pH 8: 173.573 days Kb Half-Life at pH 7: 4.752 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.924 (BCF = 83.86) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.261E+008 hours (2.192E+007 days) Half-Life from Model Lake : 5.74E+009 hours (2.391E+008 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.000157 10.3 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
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