ChemSpider 2D Image | DL-Glutamine | C5H10N2O3

DL-Glutamine

  • Molecular FormulaC5H10N2O3
  • Average mass146.145 Da
  • Monoisotopic mass146.069138 Da
  • ChemSpider ID718

More details:

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

DL-Glutamine
(±)-Glutamine
2,5-Diamino-5-oxopentansäure [German]
230-006-0 [EINECS]
2-amino-4-carbamoylbutanoic acid
585-21-7 [RN]
6899-04-3 [RN]
Acide 2,5-diamino-5-oxopentanoïque [French]
g-Glutamine
Gln [Formula]
More...

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

5L555N1902 [DBID]
UNII:5L555N1902 [DBID]
585-21-7,6899-04-3 [DBID]
585-21-7; 6899-04-3 [DBID]
63HB36CA2Y [DBID]
6899-04-3;585-21-7 [DBID]
AI3-32686 [DBID]
BR-44182 [DBID]
C00064 [DBID]
C00303 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 445.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 223.3±27.3 °C
Index of Refraction: 1.524
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.67
ACD/LogD (pH 5.5): -3.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 110.5±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) =  -4.49
    Log Kow (Exper. database match) =  -3.64
       Exper. Ref:  Chmelik,J et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    MP  (exp database):  185.5 dec deg C
    Subcooled liquid VP: 1.59E-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):  4.221e+004
       log Kow used: -3.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.13e+004 mg/L (25 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) =  41300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.64  (exp database)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1146
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2110  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2712  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6666
   Biowin6 (MITI Non-Linear Model):   0.6903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5184
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5058 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (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: -3.64 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+012  hours   (9.798E+010 days)
    Half-Life from Model Lake : 2.565E+013  hours   (1.069E+012 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       7.14e-009       5.64         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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