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1-(Triphenylphosphoranylidene)-2-octanone
CCCCCCC(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C26H29OP/c1-2-3-4-8-15-23(27)22-28(24-16-9-5-10-17-24,25-18-11-6-12-19-25)26-20-13-7-14-21-26/h5-7,9-14,16-22H,2-4,8,15H2,1H3
HENGQDHJJRVEDZ-UHFFFAOYSA-N
CSID:2284258, http://www.chemspider.com/Chemical-Structure.2284258.html (accessed 16:31, Aug 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) = 7.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.90 (Adapted Stein & Brown method) Melting Pt (deg C): 193.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-010 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 0.001996 log Kow used: 7.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.33 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0621 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6825 (weeks-months) Biowin4 (Primary Survey Model) : 3.5488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0058 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7659 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): 6.21E-006 Pa (4.66E-008 mm Hg) Log Koa (Koawin est ): 15.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.483 Octanol/air (Koa) model: 1.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7887 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.982E+006 Log Koc: 6.697 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 = 4.363 (BCF = 2.304e+004) log Kow used: 7.33 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.059E+007 hours (4.411E+005 days) Half-Life from Model Lake : 1.155E+008 hours (4.812E+006 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00866 15.3 1000 Water 1.69 900 1000 Soil 40.1 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 3.99e+003 hr
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