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1-Phenyl-1-(triphenylphosphoranylidene)acetone
O=C(C(c1ccccc1)=P(c2ccccc2)(c3ccccc3)c4ccccc4)C
InChI=1S/C27H23OP/c1-22(28)27(23-14-6-2-7-15-23)29(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3
DGBCOJKSVMQZPP-UHFFFAOYSA-N
CSID:9308115, http://www.chemspider.com/Chemical-Structure.9308115.html (accessed 01:58, Jul 6, 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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.87 (Adapted Stein & Brown method) Melting Pt (deg C): 200.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-008 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): 0.002149 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00044863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.154E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0789 Biowin2 (Non-Linear Model) : 0.9845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3930 (weeks-months) Biowin4 (Primary Survey Model) : 3.2760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1789 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6713 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 17.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 5.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2473 E-12 cm3/molecule-sec Half-Life = 1.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.88E+006 Log Koc: 6.948 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 = 4.473 (BCF = 2.972e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.459E+008 hours (2.275E+007 days) Half-Life from Model Lake : 5.956E+009 hours (2.481E+008 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000695 25.1 1000 Water 1.7 900 1000 Soil 40.7 1.8e+003 1000 Sediment 57.6 8.1e+003 0 Persistence Time: 4.04e+003 hr
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