ChemSpider 2D Image | 2-O-Phosphono-L-threo-hex-1-enofuranos-3-ulose | C6H9O9P

2-O-Phosphono-L-threo-hex-1-enofuranos-3-ulose

  • Molecular FormulaC6H9O9P
  • Average mass256.104 Da
  • Monoisotopic mass255.998413 Da
  • ChemSpider ID103153
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-O-Phosphono-L-threo-hex-1-enofuranos-3-ulose [ACD/IUPAC Name]
2-O-Phosphono-L-threo-hex-1-enofuranos-3-ulose [German] [ACD/IUPAC Name]
2-O-Phosphono-L-thréo-hex-1-énofuranos-3-ulose [French] [ACD/IUPAC Name]
L-threo-Hex-1-enofuranos-3-ulose, 2-(dihydrogen phosphate) [ACD/Index Name]
(5R)-5-(1,2-dihydroxyethyl)-2-hydroxy-4-oxo(3-5-hydrofuryl) dihydrogen phosphate
[(5R)-5-[(1S)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-OXO-5H-FURAN-3-YL]OXYPHOSPHONIC ACID
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2-hydroxy-4-oxofuran-3-yl] dihydrogen phosphate
[5-(1,2-dihydroxyethyl)-2-hydroxy-4-oxo-3-furanyl] dihydrogen phosphate
23313-12-4 [RN]
ascorbate-2-phosphate
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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: 561.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 293.2±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -4.13
ACD/LogD (pH 5.5): -8.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 117.7±5.0 dyne/cm
Molar Volume: 127.2±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) =  -3.20

 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: -3.20 (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:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.942E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.20  (KowWin est)
  Log Kaw used:  -18.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7613
   Biowin2 (Non-Linear Model)     :   0.2392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8346  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5640
   Biowin6 (MITI Non-Linear Model):   0.2832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4848
 Ready Biodegradability Prediction:   YES

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  ): 15.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  524 
   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 = 172.9793 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  300.8
      Log Koc:  2.478 

 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: -3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+017  hours   (5.392E+015 days)
    Half-Life from Model Lake : 1.412E+018  hours   (5.883E+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       1.69e-009       0.947        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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