ChemSpider 2D Image | Glyceric acid 1,3-biphosphate | C3H8O10P2

Glyceric acid 1,3-biphosphate

  • Molecular FormulaC3H8O10P2
  • Average mass266.037 Da
  • Monoisotopic mass265.959259 Da
  • ChemSpider ID663

More details:

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

Glyceric acid 1,3-biphosphate
1,3-Biphosphoglyceric acid
1,3-Bisphosphoglyceric acid [Wiki]
1-Propanone, 2-hydroxy-1,3-bis(phosphonooxy)- [ACD/Index Name]
2-Hydroxy-1-oxo-1,3-propandiylbis[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
2-Hydroxy-1-oxo-1,3-propanediyl bis[dihydrogen (phosphate)] [ACD/IUPAC Name]
Bis[dihydrogéno(phosphate)] de 2-hydroxy-1-oxo-1,3-propanediyle [French] [ACD/IUPAC Name]
glycerate 1,3-biphosphate
Glyceric acid 1,3-biphosphic acid

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

Density: 2.1±0.1 g/cm3
Boiling Point: 638.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.0±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.58
ACD/LogD (pH 5.5): -8.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 132.6±3.0 dyne/cm
Molar Volume: 124.1±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) =  -4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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: -4.26 (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 :   3.38E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.26  (KowWin est)
  Log Kaw used:  -21.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7796
   Biowin2 (Non-Linear Model)     :   0.5863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0806
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8290
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 17.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8398 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.3
      Log Koc:  2.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.450E+005  L/mol-sec
  Kb Half-Life at pH 8:       2.829  seconds
  Kb Half-Life at pH 7:      28.288  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+020  hours   (1.177E+019 days)
    Half-Life from Model Lake : 3.082E+021  hours   (1.284E+020 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       7.87e-013       9.56         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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