ChemSpider 2D Image | N-Methyl-L-glutamine | C6H12N2O3


  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID388957
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Glutamine, N-methyl- [ACD/Index Name]
N-Methyl-L-glutamin [German] [ACD/IUPAC Name]
N-Methyl-L-glutamine [ACD/IUPAC Name]
N-Méthyl-L-glutamine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-(methylcarbamoyl)butanoic acid
(2S)-2-amino-4-(methyl-C-hydroxycarbonimidoyl)butanoic acid
(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid
(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid; N(5)-methyl-L-glutamine

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

C03153 [DBID]
CHEBI:17592 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 431.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 214.5±27.3 °C
Index of Refraction: 1.495
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 132.2±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) =  -4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  7.842e+004
       log Kow used: -4.03 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.03  (KowWin est)
  Log Kaw used:  -13.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1800  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2509  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6253
   Biowin6 (MITI Non-Linear Model):   0.6026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4388
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.000847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.0635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5634 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (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: -4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+012  hours   (4.671E+010 days)
    Half-Life from Model Lake : 1.223E+013  hours   (5.095E+011 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       1.83e-008       5.18         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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