Try beta.chemspider
Dibenzyl phenyl phosphate
O=P(OCc1ccccc1)(Oc2ccccc2)OCc3ccccc3
InChI=1S/C20H19O4P/c21-25(24-20-14-8-3-9-15-20,22-16-18-10-4-1-5-11-18)23-17-19-12-6-2-7-13-19/h1-15H,16-17H2
FUDFVXRUESNVBI-UHFFFAOYSA-N
CSID:9145477, http://www.chemspider.com/Chemical-Structure.9145477.html (accessed 14:01, Jun 7, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.47 (Adapted Stein & Brown method) Melting Pt (deg C): 88.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-008 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 0.7133 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0144 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 : 6.00E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.412E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -7.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2771 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6359 (weeks-months) Biowin4 (Primary Survey Model) : 3.8165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1754 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5715 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 12.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 0.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.5982 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.488 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.782E+004 Log Koc: 4.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.048 (BCF = 111.6) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.837E+006 hours (7.654E+004 days) Half-Life from Model Lake : 2.004E+007 hours (8.349E+005 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0179 4.98 1000 Water 10.3 900 1000 Soil 80.5 1.8e+003 1000 Sediment 9.24 8.1e+003 0 Persistence Time: 1.89e+003 hr
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