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2-Allylbenzoyl diethyl phosphate
CCOP(=O)(OCC)OC(=O)c1ccccc1CC=C
InChI=1S/C14H19O5P/c1-4-9-12-10-7-8-11-13(12)14(15)19-20(16,17-5-2)18-6-3/h4,7-8,10-11H,1,5-6,9H2,2-3H3
LDKWLZFORQJBBS-UHFFFAOYSA-N
CSID:10132100, http://www.chemspider.com/Chemical-Structure.10132100.html (accessed 11:27, May 12, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.04 (Adapted Stein & Brown method) Melting Pt (deg C): 83.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.42E-006 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 142.4 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1073.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.045E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -5.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6602 Biowin2 (Non-Linear Model) : 0.3430 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4652 (weeks-months) Biowin4 (Primary Survey Model) : 3.3489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0798 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0048 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): 0.00356 Pa (2.67E-005 mm Hg) Log Koa (Koawin est ): 8.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000843 Octanol/air (Koa) model: 4.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0295 Mackay model : 0.0632 Octanol/air (Koa) model: 0.00356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2793 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.826 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.46 Log Koc: 1.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.714E+004 L/mol-sec Kb Half-Life at pH 8: 40.439 seconds Kb Half-Life at pH 7: 6.740 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.274 (BCF = 1.881) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.95E+004 hours (1646 days) Half-Life from Model Lake : 4.311E+005 hours (1.796E+004 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0959 3.15 1000 Water 22.9 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 1.08e+003 hr
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