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4-[(Diethoxyphosphoryl)methyl]phenyl benzoate
O=C(Oc1ccc(cc1)CP(=O)(OCC)OCC)c2ccccc2
InChI=1S/C18H21O5P/c1-3-21-24(20,22-4-2)14-15-10-12-17(13-11-15)23-18(19)16-8-6-5-7-9-16/h5-13H,3-4,14H2,1-2H3
ZMQDVBJHPSPCDZ-UHFFFAOYSA-N
CSID:8241856, http://www.chemspider.com/Chemical-Structure.8241856.html (accessed 07:50, May 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.85 (Adapted Stein & Brown method) Melting Pt (deg C): 86.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-007 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 12.78 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.37 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 : 4.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.639E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -7.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8840 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5916 (weeks-months) Biowin4 (Primary Survey Model) : 3.5790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1375 Biowin6 (MITI Non-Linear Model): 0.0381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2527 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): 0.00011 Pa (8.28E-007 mm Hg) Log Koa (Koawin est ): 10.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0272 Octanol/air (Koa) model: 0.0205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.495 Mackay model : 0.685 Octanol/air (Koa) model: 0.621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8988 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.859 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 382.8 Log Koc: 2.583 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.731 (BCF = 53.77) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 4.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.583E+006 hours (1.076E+005 days) Half-Life from Model Lake : 2.818E+007 hours (1.174E+006 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.00633 5.72 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.408 8.1e+003 0 Persistence Time: 1.77e+003 hr
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