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ChemSpider 2D Image | Methyl hexopyranoside | C7H14O6

Methyl hexopyranoside

  • Molecular FormulaC7H14O6
  • Average mass194.182 Da
  • Monoisotopic mass194.079041 Da
  • ChemSpider ID2024

More details:

Date of deprecation: 13:21, Jun 29, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

211-909-9 [EINECS]
246-894-8 [EINECS]
25360-07-0 [RN]
709-50-2 [RN]
Hexopyranoside de méthyle [French] [ACD/IUPAC Name]
Hexopyranoside, methyl [ACD/Index Name]
Methyl hexopyranoside [ACD/IUPAC Name]
Methylhexopyranosid [German] [ACD/IUPAC Name]
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
2-(hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
More...

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

AC-907/25014385 [DBID]
NCIOpen2_001794 [DBID]
NSC 403457 [DBID]
NSC102101 [DBID]
NSC1225 [DBID]
NSC163490 [DBID]
NSC214092 [DBID]
NSC227937 [DBID]
NSC33684 [DBID]
NSC33685 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 389.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 189.1±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 41.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.53
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 99 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 131.9±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) =  -2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    MP  (exp database):  168 deg C
    Subcooled liquid VP: 4.23E-007 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: -2.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.87e+005 mg/L (17 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  387000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   2.23E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.628E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.50  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5953
   Biowin2 (Non-Linear Model)     :   0.1056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3926  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8940
   Biowin6 (MITI Non-Linear Model):   0.6280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9963
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8654 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (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: -2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+010  hours   (2.179E+009 days)
    Half-Life from Model Lake : 5.705E+011  hours   (2.377E+010 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       4.08e-006       4.08         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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