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4-Methoxy-4-oxo-3-(triphenylphosphoranylidene)butanoic acid
O=C(O)CC(C(=O)OC)=P(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C23H21O4P/c1-27-23(26)21(17-22(24)25)28(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3,(H,24,25)
HNMTZWXMFCUEMQ-UHFFFAOYSA-N
CSID:8538536, http://www.chemspider.com/Chemical-Structure.8538536.html (accessed 01:37, Jul 8, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.27 (Adapted Stein & Brown method) Melting Pt (deg C): 223.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-011 (Modified Grain method) Subcooled liquid VP: 5.57E-009 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): 0.07881 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.765E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -13.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1919 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9029 (weeks ) Biowin4 (Primary Survey Model) : 3.9108 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2428 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3642 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): 7.43E-007 Pa (5.57E-009 mm Hg) Log Koa (Koawin est ): 19.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04 Octanol/air (Koa) model: 5.06E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4487 E-12 cm3/molecule-sec Half-Life = 1.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.243E+004 Log Koc: 4.795 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 = 0.750 (BCF = 5.623) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 9.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+012 hours (5.241E+010 days) Half-Life from Model Lake : 1.372E+013 hours (5.718E+011 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 2.34e-006 34.5 1000 Water 6.64 360 1000 Soil 52.1 720 1000 Sediment 41.2 3.24e+003 0 Persistence Time: 1.26e+003 hr
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