ChemSpider 2D Image | hydroxyacetone phosphate | C3H7O5P

hydroxyacetone phosphate

  • Molecular FormulaC3H7O5P
  • Average mass154.058 Da
  • Monoisotopic mass154.003113 Da
  • ChemSpider ID132971

More details:

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

2-Oxopropyl dihydrogen phosphate [ACD/IUPAC Name]
2-Oxopropyldihydrogenphosphat [German] [ACD/IUPAC Name]
2-Propanone, 1-(phosphonooxy)- [ACD/Index Name]
Dihydrogénophosphate de 2-oxopropyle [French] [ACD/IUPAC Name]
hydroxyacetone phosphate
2-OXOPROPOXYPHOSPHONIC ACID
926-43-2 [RN]
Acetol phosphate
MFCD24688493

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

C03505 [DBID]
CHEBI:15362 [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: 323.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 149.2±28.4 °C
Index of Refraction: 1.462
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 100.7±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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: -1.78 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.5910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4214
   Biowin6 (MITI Non-Linear Model):   0.3454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7423 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.19
      Log Koc:  1.008 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.265E+010  hours   (2.61E+009 days)
    Half-Life from Model Lake : 6.834E+011  hours   (2.848E+010 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       2.9e-007        17.4         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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