ChemSpider 2D Image | N~2~-(Phenylacetyl)-L-glutamine | C13H16N2O4

N2-(Phenylacetyl)-L-glutamine

  • Molecular FormulaC13H16N2O4
  • Average mass264.277 Da
  • Monoisotopic mass264.110992 Da
  • ChemSpider ID83292
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glutamine, N2- (phenylacetyl)-, L-
L-Glutamine, N2-(2-phenylacetyl)- [ACD/Index Name]
L-Glutamine, N2- (phenylacetyl)-
N2-(2-Phénylacétyl)-L-glutamine [French] [ACD/IUPAC Name]
N2-(Phenylacetyl)-L-glutamin [German] [ACD/IUPAC Name]
N2-(Phenylacetyl)-L-glutamine [ACD/IUPAC Name]
(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid
(2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid
(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid
More...

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

BRN 2593680 [DBID]
C04148 [DBID]
CHEBI:17884 [DBID]
NSC 203800 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -2.65
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: 109 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 206.5±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-011  (Modified Grain method)
    Subcooled liquid VP: 5.45E-009 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):  2120
       log Kow used: -0.40 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.331E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2975
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3939
   Biowin6 (MITI Non-Linear Model):   0.2764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6075
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 13.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2451 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.11
      Log Koc:  1.904 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.614E+012  hours   (3.173E+011 days)
    Half-Life from Model Lake : 8.307E+013  hours   (3.461E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.15e-007       9.78         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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