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ChemSpider 2D Image | Digitoxose | C6H12O4

Digitoxose

  • Molecular FormulaC6H12O4
  • Average mass148.157 Da
  • Monoisotopic mass148.073563 Da
  • ChemSpider ID84984
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2,6-Dideoxy-D-ribo-hexose [ACD/IUPAC Name]
2,6-Didesoxy-D-ribo-hexose [German] [ACD/IUPAC Name]
2,6-Didésoxy-D-ribo-hexose [French] [ACD/IUPAC Name]
Digitoxose
D-ribo-Hexose, 2,6-dideoxy- [ACD/Index Name]
(3S,4R,5R)-3,4,5-trihydroxyhexanal
aldehydo-L-digitoxose
13089-76-4 [RN]
2,6-dideoxy-D-altrose
4432-93-3 [RN]
More...

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

A4R5906C56 [DBID]
CHEBI:30981 [DBID]
NSC 87513 [DBID]
UNII:A4R5906C56 [DBID]
UNII-A4R5906C56 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 365.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.9±6.0 kJ/mol
Flash Point: 189.3±24.4 °C
Index of Refraction: 1.494
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.78
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.78
Polar Surface Area: 78 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 118.5±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) =  -1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-005  (Modified Grain method)
    Subcooled liquid VP: 6.71E-005 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: -1.82 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   1.65E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.82  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4378
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3740  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2190  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0640
   Biowin6 (MITI Non-Linear Model):   0.9845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8058
 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):  0.00895 Pa (6.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  8.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  0.000706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4048 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.919E+007  hours   (2.883E+006 days)
    Half-Life from Model Lake : 7.548E+008  hours   (3.145E+007 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       0.000367        3.5          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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