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2-{[Hydroxy(methyl)phosphoryl]oxy}pentanedioic acid
O=P(O)(OC(C(=O)O)CCC(=O)O)C
InChI=1S/C6H11O7P/c1-14(11,12)13-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)
ZOQVILHRYCANIG-UHFFFAOYSA-N
CSID:8373940, http://www.chemspider.com/Chemical-Structure.8373940.html (accessed 07:31, Jun 17, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.98 (Adapted Stein & Brown method) Melting Pt (deg C): 84.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-008 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 1e+006 log Kow used: -1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.570E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -15.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7853 Biowin2 (Non-Linear Model) : 0.7472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4287 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2926 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4503 Biowin6 (MITI Non-Linear Model): 0.2780 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0162 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): 5.95E-006 Pa (4.46E-008 mm Hg) Log Koa (Koawin est ): 14.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.504 Octanol/air (Koa) model: 34.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.2785 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.1 Log Koc: 2.233 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: -1.81 (estimated) Volatilization from Water: Henry LC: 2.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+014 hours (1.364E+013 days) Half-Life from Model Lake : 3.57E+015 hours (1.488E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.93e-009 6.37 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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