ChemSpider 2D Image | 2,6-Diamino-6-carboxy-2-ethyl-3-oxohexanoate | C9H15N2O5

2,6-Diamino-6-carboxy-2-ethyl-3-oxohexanoate

  • Molecular FormulaC9H15N2O5
  • Average mass231.226 Da
  • Monoisotopic mass231.098648 Da
  • ChemSpider ID13685080

  • Charge - Charge

More details:

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

2,6-Diamino-6-carboxy-2-ethyl-3-oxohexanoat [German] [ACD/IUPAC Name]
2,6-Diamino-6-carboxy-2-ethyl-3-oxohexanoate [ACD/IUPAC Name]
2,6-Diamino-6-carboxy-2-éthyl-3-oxohexanoate [French] [ACD/IUPAC Name]
Heptanedioic acid, 2,6-diamino-2-ethyl-3-oxo-, ion(1-) [ACD/Index Name]
16869-42-4 [RN]
γ-glutamyl-α-aminobutyrate

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

Density:
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 241.0±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -3.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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: -4.74 (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 :   3.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -17.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.7390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2294  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7335
   Biowin6 (MITI Non-Linear Model):   0.4905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6706
 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):  7.52E-005 Pa (5.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0399 
       Octanol/air (Koa) model:  3.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8356 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.07
      Log Koc:  1.232 

 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: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+016  hours   (1.036E+015 days)
    Half-Life from Model Lake : 2.711E+017  hours   (1.13E+016 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       3.86e-012       3.73         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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