ChemSpider 2D Image | Fructose 1-phosphate | C6H13O9P

Fructose 1-phosphate

  • Molecular FormulaC6H13O9P
  • Average mass260.136 Da
  • Monoisotopic mass260.029724 Da
  • ChemSpider ID58741
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-O-Phosphono-D-fructose [ACD/IUPAC Name]
1-O-Phosphono-D-fructose [German] [ACD/IUPAC Name]
1-O-Phosphono-D-fructose [French] [ACD/IUPAC Name]
D-Fructose, 1-(dihydrogen phosphate) [ACD/Index Name]
Fructose 1-phosphate
keto-D-fructose 1-phosphate
[71662-09-4] [RN]
{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid
576-69-2 [RN]
71662-09-4 [RN]
More...

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

CHEBI:18105 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 692.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 372.6±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.39
ACD/LogD (pH 5.5): -6.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 112.3±3.0 dyne/cm
Molar Volume: 141.4±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) =  -2.67

 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: -2.67 (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 :   2.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.051E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -17.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2655
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6473
   Biowin6 (MITI Non-Linear Model):   0.6048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5297
 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  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  61.9 
   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 =  68.3291 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 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    :  558.1
      Log Koc:  2.747 

 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: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+015  hours   (1.901E+014 days)
    Half-Life from Model Lake : 4.977E+016  hours   (2.074E+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       4.82e-008       3.76         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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