Try beta.chemspider
Phenyl (2,2-diphenylethyl)phosphonofluoridate
O=P(F)(Oc1ccccc1)CC(c2ccccc2)c3ccccc3
InChI=1S/C20H18FO2P/c21-24(22,23-19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2
QRPMXZYNTUQNOR-UHFFFAOYSA-N
CSID:8172932, http://www.chemspider.com/Chemical-Structure.8172932.html (accessed 14:37, Jun 16, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.51 (Adapted Stein & Brown method) Melting Pt (deg C): 85.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-007 (Modified Grain method) Subcooled liquid VP: 1.19E-006 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): 1.201 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.156E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -6.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0245 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4383 (weeks-months) Biowin4 (Primary Survey Model) : 3.3029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1201 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0038 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): 0.000159 Pa (1.19E-006 mm Hg) Log Koa (Koawin est ): 10.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0189 Octanol/air (Koa) model: 0.00951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.406 Mackay model : 0.602 Octanol/air (Koa) model: 0.432 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4010 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8597 Log Koc: 3.934 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 = 2.700 (BCF = 500.8) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.66E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.507E+004 hours (2711 days) Half-Life from Model Lake : 7.1E+005 hours (2.958E+004 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.128 15.7 1000 Water 11.5 900 1000 Soil 81.1 1.8e+003 1000 Sediment 7.2 8.1e+003 0 Persistence Time: 1.68e+003 hr
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