ChemSpider 2D Image | cyclic 2,3-bisphospho-D-glyceric acid | C3H6O9P2

cyclic 2,3-bisphospho-D-glyceric acid

  • Molecular FormulaC3H6O9P2
  • Average mass248.022 Da
  • Monoisotopic mass247.948700 Da
  • ChemSpider ID122853

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-2,4-Dihydroxy-1,3,5,2,4-trioxadiphosphepan-6-carbonsäure-2,4-dioxid [German] [ACD/IUPAC Name]
(6R)-2,4-Dihydroxy-1,3,5,2,4-trioxadiphosphepane-6-carboxylic acid 2,4-dioxide [ACD/IUPAC Name]
1,3,5,2,4-Trioxadiphosphepane-6-carboxylic acid, 2,4-dihydroxy-, 2,4-dioxide, (6R)- [ACD/Index Name]
88280-54-0 [RN]
Acide (6R) 2,4-dioxyde de 2,4-dihydroxy-1,3,5,2,4-trioxadiphosphépane-6-carboxylique [French] [ACD/IUPAC Name]
cyclic 2,3-bisphospho-D-glyceric acid
1,3,5,2,4-Trioxadiphosphepane-6-carboxylic acid, 2,4-dihydroxy-, 2,4-dioxide, (R)-
2,3-Cpp
2,3-Cyclopyrophosphoglycerate
cDPG
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 511.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 263.0±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 37.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 159 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 93.9±5.0 dyne/cm
Molar Volume: 121.5±5.0 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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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: -2.56 (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 :   1.63E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -18.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.5324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1876
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 15.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0386 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 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    :  170.6
      Log Koc:  2.232 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.657E+016  hours   (2.357E+015 days)
    Half-Life from Model Lake : 6.171E+017  hours   (2.571E+016 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       3.24e-010       4.2          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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