ChemSpider 2D Image | 5-Deoxy-1-O-phosphono-D-xylulose | C5H11O7P

5-Deoxy-1-O-phosphono-D-xylulose

  • Molecular FormulaC5H11O7P
  • Average mass214.110 Da
  • Monoisotopic mass214.024246 Da
  • ChemSpider ID167430

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-Deoxy-1-O-phosphono-D-xylulose [ACD/IUPAC Name]
5-Désoxy-1-O-phosphono-D-xylulose [French] [ACD/IUPAC Name]
D-threo-2-Pentulose, 5-deoxy-, 1-(dihydrogen phosphate) [ACD/Index Name]
16709-34-5 [RN]
5-Deoxy-D-threo-2-pentulose 1-(dihydrogen phosphate)
5-deoxy-D-xylulose 1-phosphate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 496.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 254.0±31.5 °C
Index of Refraction: 1.529
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.57
ACD/LogD (pH 5.5): -5.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 82.0±3.0 dyne/cm
Molar Volume: 129.5±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  5.273e+005
       log Kow used: -1.35 (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 :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9699
   Biowin2 (Non-Linear Model)     :   0.8521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0235  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4637
   Biowin6 (MITI Non-Linear Model):   0.3625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3244
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  2.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8323 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.72
      Log Koc:  1.976 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.385E+012  hours   (3.077E+011 days)
    Half-Life from Model Lake : 8.057E+013  hours   (3.357E+012 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       2.14e-007       5.37         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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