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2-{[Hydroxy(1-phenylethyl)phosphoryl]methyl}pentanedioic acid
O=C(O)C(CCC(=O)O)CP(=O)(O)C(c1ccccc1)C
InChI=1S/C14H19O6P/c1-10(11-5-3-2-4-6-11)21(19,20)9-12(14(17)18)7-8-13(15)16/h2-6,10,12H,7-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)
GIXWEFGTTDVMHO-UHFFFAOYSA-N
CSID:8102497, http://www.chemspider.com/Chemical-Structure.8102497.html (accessed 16:10, Apr 26, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 4993 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34632 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 : 2.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.474E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -16.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8714 Biowin2 (Non-Linear Model) : 0.8363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2559 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1703 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2688 Biowin6 (MITI Non-Linear Model): 0.0992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8163 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 17.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5380 E-12 cm3/molecule-sec Half-Life = 0.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.481 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.84 Log Koc: 1.171 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 2.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.83E+015 hours (1.596E+014 days) Half-Life from Model Lake : 4.178E+016 hours (1.741E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.07e-008 19 1000 Water 32.1 208 1000 Soil 67.9 416 1000 Sediment 0.0588 1.87e+003 0 Persistence Time: 397 hr
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