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ChemSpider 2D Image | 3-phosphohydroxypyruvate | C3H4O7P

3-phosphohydroxypyruvate

  • Molecular FormulaC3H4O7P
  • Average mass183.034 Da
  • Monoisotopic mass182.970016 Da
  • ChemSpider ID16127730

  • Charge - Charge

More details:

Date of deprecation: 15:09, Apr 19, 2024
Reason for deprecation: Deprecate record: name-to-structure errors

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Hydroxy-2-oxo-3-phosphonopropanoat [German] [ACD/IUPAC Name]
3-Hydroxy-2-oxo-3-phosphonopropanoate [ACD/IUPAC Name]
3-Hydroxy-2-oxo-3-phosphonopropanoate [French] [ACD/IUPAC Name]
3-phosphohydroxypyruvate
3-phospho-hydroxypyruvate
Propanoic acid, 3-hydroxy-2-oxo-3-phosphono-, ion(1-) [ACD/Index Name]
phosphohydroxypyruvate

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

Density:
Boiling Point: 497.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 254.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -7.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-009  (Modified Grain method)
    Subcooled liquid VP: 9.04E-009 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: -3.51 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.933E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.51  (KowWin est)
  Log Kaw used:  -17.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8913
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3170  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4562
   Biowin6 (MITI Non-Linear Model):   0.3212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9898
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0325 E-12 cm3/molecule-sec
      Half-Life =     1.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.77
      Log Koc:  1.459 

 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: -3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+016  hours   (5.878E+014 days)
    Half-Life from Model Lake : 1.539E+017  hours   (6.413E+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       1.91e-010       42.6         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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