1-(Triphenylphosphoranylidene)acetone
CC(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C21H19OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,1H3
KAANTNXREIRLCT-UHFFFAOYSA-N
CSID:14313, http://www.chemspider.com/Chemical-Structure.14313.html (accessed 11:47, Apr 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.88 (Adapted Stein & Brown method) Melting Pt (deg C): 158.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.6627 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.565E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -8.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9871 Biowin2 (Non-Linear Model) : 0.9687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5392 (weeks-months) Biowin4 (Primary Survey Model) : 3.3809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0442 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5781 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 13.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 16.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4065 E-12 cm3/molecule-sec Half-Life = 1.444 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.330 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.228E+005 Log Koc: 5.348 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 = 3.051 (BCF = 1124) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 2.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.957E+007 hours (1.649E+006 days) Half-Life from Model Lake : 4.317E+008 hours (1.799E+007 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.000295 34.7 1000 Water 8.73 900 1000 Soil 76.2 1.8e+003 1000 Sediment 15 8.1e+003 0 Persistence Time: 2.15e+003 hr
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