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Methyl 5-oxo-2-(triphenylphosphoranylidene)heptanoate
O=C(CC)CCC(C(=O)OC)=P(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C26H27O3P/c1-3-21(27)19-20-25(26(28)29-2)30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18H,3,19-20H2,1-2H3
WKPWNZZESJCDAV-UHFFFAOYSA-N
CSID:9276965, http://www.chemspider.com/Chemical-Structure.9276965.html (accessed 05:09, May 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.91 (Adapted Stein & Brown method) Melting Pt (deg C): 201.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-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): 0.005966 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.541E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -11.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1136 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4582 (weeks-months) Biowin4 (Primary Survey Model) : 3.4654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2010 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2420 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 ): 17.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 1.45E+005 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 = 12.6400 E-12 cm3/molecule-sec Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.154 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 : 7.092E+005 Log Koc: 5.851 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.345 (BCF = 2.214e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.148E+009 hours (3.395E+008 days) Half-Life from Model Lake : 8.888E+010 hours (3.703E+009 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 5.11e-005 20.3 1000 Water 2.13 900 1000 Soil 42.9 1.8e+003 1000 Sediment 55 8.1e+003 0 Persistence Time: 3.83e+003 hr
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