ChemSpider 2D Image | N~2~-(4-Chloro-3-oxo-2-butanyl)-L-glutamine | C9H15ClN2O4

N2-(4-Chloro-3-oxo-2-butanyl)-L-glutamine

  • Molecular FormulaC9H15ClN2O4
  • Average mass250.679 Da
  • Monoisotopic mass250.072037 Da
  • ChemSpider ID129065

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

L-Glutamine, N2-(3-chloro-1-methyl-2-oxopropyl)- [ACD/Index Name]
N2-(4-Chlor-3-oxo-2-butanyl)-L-glutamin [German] [ACD/IUPAC Name]
N2-(4-Chloro-3-oxo-2-butanyl)-L-glutamine [ACD/IUPAC Name]
N2-(4-Chloro-3-oxo-2-butanyl)-L-glutamine [French] [ACD/IUPAC Name]
(2S)-4-CARBAMOYL-2-[(4-CHLORO-3-OXOBUTAN-2-YL)AMINO]BUTANOIC ACID
(2S)-5-Amino-2-((4-chloro-3-oxobutan-2-yl)amino)-5-oxopentanoic acid
91255-01-5 [RN]
γ-Glu-ala-CH2Cl
γ-glutamylalanine chloromethyl ketone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.513
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 190.6±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) =  -3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.311e+004
       log Kow used: -3.66 (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 :   4.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.66  (KowWin est)
  Log Kaw used:  -15.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.8303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7844  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9975  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.1581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1076
 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):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8338 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.894 (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: -3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.234E+014  hours   (9.307E+012 days)
    Half-Life from Model Lake : 2.437E+015  hours   (1.015E+014 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       1.58e-009       2.52         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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