ChemSpider 2D Image | Methyl 3-deoxy-alpha-D-arabino-hexopyranoside | C7H14O5

Methyl 3-deoxy-α-D-arabino-hexopyranoside

  • Molecular FormulaC7H14O5
  • Average mass178.183 Da
  • Monoisotopic mass178.084122 Da
  • ChemSpider ID5429321

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-Désoxy-α-D-arabino-hexopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 3-deoxy-α-D-arabino-hexopyranoside [ACD/IUPAC Name]
Methyl-3-desoxy-α-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
α-D-arabino-Hexopyranoside, methyl 3-deoxy- [ACD/Index Name]
(2R,3S,5S,6S)-2-(HYDROXYMETHYL)-6-METHOXYOXANE-3,5-DIOL
29073-92-5 [RN]
6198-74-9 [RN]

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

ZINC04026582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 374.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±6.0 kJ/mol
    Flash Point: 180.3±27.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 40.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.14
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.00
    ACD/LogD (pH 7.4): -0.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.00
    Polar Surface Area: 79 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 55.1±5.0 dyne/cm
    Molar Volume: 133.7±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) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 5.97E-006 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: -1.56 (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 :   4.26E-013  atm-m3/mole
   Group Method:   1.17E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2680  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7877
   Biowin6 (MITI Non-Linear Model):   0.5860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7041
 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):  0.000796 Pa (5.97E-006 mm Hg)
  Log Koa (Koawin est  ): 9.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.000388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.0301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8659 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+009  hours   (7.644E+007 days)
    Half-Life from Model Lake : 2.001E+010  hours   (8.339E+008 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       1.72e-005       4.77         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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