- 1 of 1 defined stereocentres
2-Ammonioethyl (2S)-2,3-dihydroxypropyl phosphate
C(COP(=O)([O-])OC[C@H](CO)O)[NH3+]
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
JZNWSCPGTDBMEW-YFKPBYRVSA-N
CSID:4573608, http://www.chemspider.com/Chemical-Structure.4573608.html (accessed 08:19, Sep 30, 2023)
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) = -2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.69 (Adapted Stein & Brown method) Melting Pt (deg C): 85.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-008 (Modified Grain method) Subcooled liquid VP: 5.2E-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: -2.85 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.878E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.85 (KowWin est) Log Kaw used: -16.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1164 Biowin2 (Non-Linear Model) : 0.9644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0681 (weeks ) Biowin4 (Primary Survey Model) : 3.8395 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5746 Biowin6 (MITI Non-Linear Model): 0.4150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2170 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): 6.93E-006 Pa (5.2E-008 mm Hg) Log Koa (Koawin est ): 14.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.433 Octanol/air (Koa) model: 33.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4991 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 133 Log Koc: 2.124 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: -2.85 (estimated) Volatilization from Water: Henry LC: 2.51E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.421E+015 hours (1.426E+014 days) Half-Life from Model Lake : 3.732E+016 hours (1.555E+015 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 1.04e-010 2.75 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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