ChemSpider 2D Image | 2-Amino-6-(L-gamma-glutamylamino)heptanedioic acid | C12H21N3O7

2-Amino-6-(L-γ-glutamylamino)heptanedioic acid

  • Molecular FormulaC12H21N3O7
  • Average mass319.311 Da
  • Monoisotopic mass319.137939 Da
  • ChemSpider ID9704604

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

2-Amino-6-(L-γ-glutamylamino)heptandisäure [German] [ACD/IUPAC Name]
2-Amino-6-(L-γ-glutamylamino)heptanedioic acid [ACD/IUPAC Name]
Acide 2-amino-6-(L-γ-glutamylamino)heptanedioïque [French] [ACD/IUPAC Name]
Heptanedioic acid, 2-amino-6-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 112.8±6.0 kJ/mol
Flash Point: 382.2±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -6.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 224.9±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) =  -5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.69E-011 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):  1.433e+005
       log Kow used: -5.34 (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 :   4.65E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.34  (KowWin est)
  Log Kaw used:  -24.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3314
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5820  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.8357  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5939
   Biowin6 (MITI Non-Linear Model):   0.2453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8155
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 19.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  5.9E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2662 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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: -5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+023  hours   (9.375E+021 days)
    Half-Life from Model Lake : 2.454E+024  hours   (1.023E+023 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       2.3e-014        2.59         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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