ChemSpider 2D Image | 6-Deoxy-1-O-phosphono-L-sorbose | C6H13O8P

6-Deoxy-1-O-phosphono-L-sorbose

  • Molecular FormulaC6H13O8P
  • Average mass244.136 Da
  • Monoisotopic mass244.034805 Da
  • ChemSpider ID388527

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

6-Deoxy-1-O-phosphono-L-sorbose [ACD/IUPAC Name]
6-Desoxy-1-O-phosphono-L-sorbose [German] [ACD/IUPAC Name]
6-Désoxy-1-O-phosphono-L-sorbose [French] [ACD/IUPAC Name]
L-Sorbose, 6-deoxy-, 1-(dihydrogen phosphate) [ACD/Index Name]
{[(3S,4R,5S)-3,4,5-trihydroxy-2-oxohexyl]oxy}phosphonic acid
6143004 [Beilstein]
6-deoxy-L-sorbose 1-(dihydrogen phosphate)
86992-65-6 [RN]
L-Rhamnulose 1-phosphate
l-rhamnulose-1-phosphate
More...

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

C01131 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 595.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 313.7±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -6.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 143.9±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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 4.2E-010 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):  8.855e+005
       log Kow used: -1.80 (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 :   5.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -15.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1143
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1171  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.3713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2914
 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):  5.6E-008 Pa (4.2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.6 
       Octanol/air (Koa) model:  16.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4146 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 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    :  288.8
      Log Koc:  2.461 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+014  hours   (6.746E+012 days)
    Half-Life from Model Lake : 1.766E+015  hours   (7.36E+013 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       2.73e-007       4.11         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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