ChemSpider 2D Image | Meglumine | C7H17NO5


  • Molecular FormulaC7H17NO5
  • Average mass195.214 Da
  • Monoisotopic mass195.110672 Da
  • ChemSpider ID8249
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

1-Deoxy-1-(methylamino)-D-glucitol [ACD/IUPAC Name]
1-Desoxy-1-(methylamino)-D-glucitol [German] [ACD/IUPAC Name]
1-Désoxy-1-(méthylamino)-D-glucitol [French] [ACD/IUPAC Name]
205-108-3 [EINECS]
228-506-9 [EINECS]
6284-40-8 [RN]
D-glucamine, N-methyl-

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

66930_FLUKA [DBID]
AIDS008870 [DBID]
AIDS-008870 [DBID]
D01796 [DBID]
MFCD00004707 [DBID]
NSC 52907 [DBID]
NSC 7391 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 251.6±19.3 °C
Index of Refraction: 1.555
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.37
ACD/LogD (pH 5.5): -5.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 141.9±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) =  -3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    MP  (exp database):  128.5 deg C
    Subcooled liquid VP: 1.45E-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: -3.15 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   1.31E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.15  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6021
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5921  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2566  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8669
   Biowin6 (MITI Non-Linear Model):   0.8914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9862
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 9.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.000948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.0705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7601 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (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: -3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+011  hours   (7.608E+009 days)
    Half-Life from Model Lake : 1.992E+012  hours   (8.3E+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       1.15e-006       2.13         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

Feedback Form