ChemSpider 2D Image | GLA | C6H9NO6

GLA

  • Molecular FormulaC6H9NO6
  • Average mass191.139 Da
  • Monoisotopic mass191.042984 Da
  • ChemSpider ID37241

More details:






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

1,1,3-Propanetricarboxylic acid, 3-amino- [ACD/Index Name]
260-087-8 [EINECS]
3-Amino-1,1,3-propanetricarboxylic acid [ACD/IUPAC Name]
3-Amino-1,1,3-propantricarbonsäure [German] [ACD/IUPAC Name]
53445-96-8 [RN]
56271-99-9 [RN]
Acide 3-amino-1,1,3-propanetricarboxylique [French] [ACD/IUPAC Name]
GLA
γ-Carboxy-DL-glutamic acid
γ-Carboxyglutamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21885_FLUKA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 418.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 206.6±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -5.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 93.2±3.0 dyne/cm
Molar Volume: 115.9±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) =  -4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-008  (Modified Grain method)
    MP  (exp database):  167 dec deg C
    Subcooled liquid VP: 1.17E-006 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: -4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5977e+005 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 :   1.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.65  (KowWin est)
  Log Kaw used:  -17.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0284
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8950  (days        )
   Biowin4 (Primary Survey Model) :   4.7720  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6683
   Biowin6 (MITI Non-Linear Model):   0.5883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2680
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9590 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.92
      Log Koc:  1.863 

 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: -4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.359E+015  hours   (3.066E+014 days)
    Half-Life from Model Lake : 8.028E+016  hours   (3.345E+015 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       1.27e-011       6.12         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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