ChemSpider 2D Image | L-serine phosphoethanolamine | C5H13N2O6P

L-serine phosphoethanolamine

  • Molecular FormulaC5H13N2O6P
  • Average mass228.140 Da
  • Monoisotopic mass228.051117 Da
  • ChemSpider ID144467

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1186-34-1 [RN]
L-serine phosphoethanolamine
L-serine phosphoethanolamine dizwitterion
L-Serine, 2-aminoethyl hydrogen phosphate (ester)
L-Serine, O-[(2-aminoethoxy)hydroxyphosphinyl]- [ACD/Index Name]
O-[(2-Aminoethoxy)(hydroxy)phosphoryl]-L-serin [German] [ACD/IUPAC Name]
O-[(2-Aminoethoxy)(hydroxy)phosphoryl]-L-serine [ACD/IUPAC Name]
O-[(2-Aminoéthoxy)(hydroxy)phosphoryl]-L-sérine [French] [ACD/IUPAC Name]
(2S)-2-azaniumyl-3-{[(2-azaniumylethoxy)phosphinato]oxy}propanoate
L-serine 3-(2-aminoethyl hydrogen phosphate)
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03872 [DBID]
CHEBI:16542 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 438.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±6.0 kJ/mol
Flash Point: 218.7±31.5 °C
Index of Refraction: 1.531
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 147.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (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):  1e+006
       log Kow used: -5.46 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.46  (KowWin est)
  Log Kaw used:  -19.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0193
   Biowin2 (Non-Linear Model)     :   0.9329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3787
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2896
 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  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0894 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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    :  209.9
      Log Koc:  2.322 

 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: -5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.113E+017  hours   (1.714E+016 days)
    Half-Life from Model Lake : 4.487E+018  hours   (1.87E+017 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       1.38e-010       2.19         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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