ChemSpider 2D Image | (2S)-2-Amino-3-hydroxypropanoyl dihydrogen phosphate | C3H8NO6P

(2S)-2-Amino-3-hydroxypropanoyl dihydrogen phosphate

  • Molecular FormulaC3H8NO6P
  • Average mass185.072 Da
  • Monoisotopic mass185.008926 Da
  • ChemSpider ID10004762
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-3-hydroxypropanoyl dihydrogen phosphate [ACD/IUPAC Name]
(2S)-2-Amino-3-hydroxypropanoyldihydrogenphosphat [German] [ACD/IUPAC Name]
1-Propanone, 2-amino-3-hydroxy-1-(phosphonooxy)-, (2S)- [ACD/Index Name]
Dihydrogénophosphate de (2S)-2-amino-3-hydroxypropanoyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 494.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 252.7±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -5.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 102.0±3.0 dyne/cm
Molar Volume: 102.3±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) =  -4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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: -4.18 (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 :   4.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.551E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.18  (KowWin est)
  Log Kaw used:  -17.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9720
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9746  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3547
   Biowin6 (MITI Non-Linear Model):   0.1458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 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):  1.32E-005 Pa (9.88E-008 mm Hg)
  Log Koa (Koawin est  ): 13.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  8.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3203 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.54
      Log Koc:  1.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.984E+004  L/mol-sec
  Kb Half-Life at pH 8:      34.930  seconds
  Kb Half-Life at pH 7:       5.822  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+016  hours   (6.732E+014 days)
    Half-Life from Model Lake : 1.762E+017  hours   (7.344E+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       1.13e-011       7.94         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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