Try beta.chemspider
2-Ammonioethyl 2,3-diacetoxypropyl phosphate
CC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)C
InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14)
CFWRDBDJAOHXSH-UHFFFAOYSA-N
CSID:10275057, http://www.chemspider.com/Chemical-Structure.10275057.html (accessed 11:26, May 13, 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) = -1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.52 (Adapted Stein & Brown method) Melting Pt (deg C): 85.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-008 (Modified Grain method) Subcooled liquid VP: 3.07E-007 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: -1.65 (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: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.201E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.65 (KowWin est) Log Kaw used: -16.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1073 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8428 (weeks ) Biowin4 (Primary Survey Model) : 3.9172 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6905 Biowin6 (MITI Non-Linear Model): 0.5380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1360 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.09E-005 Pa (3.07E-007 mm Hg) Log Koa (Koawin est ): 14.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0733 Octanol/air (Koa) model: 127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.726 Mackay model : 0.854 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5441 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3854 Log Koc: 3.586 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.540E-001 L/mol-sec Kb Half-Life at pH 8: 22.659 days Kb Half-Life at pH 7: 226.589 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.65 (estimated) Volatilization from Water: Henry LC: 1.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.554E+014 hours (3.981E+013 days) Half-Life from Model Lake : 1.042E+016 hours (4.343E+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 9.53e-011 3 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight