ChemSpider 2D Image | N-(2-Carboxybenzoyl)-L-glutamic acid | C13H13NO7

N-(2-Carboxybenzoyl)-L-glutamic acid

  • Molecular FormulaC13H13NO7
  • Average mass295.245 Da
  • Monoisotopic mass295.069214 Da
  • ChemSpider ID103130
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acide N-(2-carboxybenzoyl)-L-glutamique [French] [ACD/IUPAC Name]
DL-Glutamic acid, N- (2-carboxybenzoyl)-
Glutamic acid, N- (o-carboxybenzoyl)-, DL-
L-Glutamic acid, N-(2-carboxybenzoyl)- [ACD/Index Name]
N-(2-Carboxybenzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(2-Carboxybenzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(o-Carboxybenzoyl)-DL-glutamic acid
(2S)-2-[(2-CARBOXYPHENYL)FORMAMIDO]PENTANEDIOIC ACID
(S)-2-(2-Carboxybenzamido)pentanedioic acid
2-(o-Carboxybenzamido) glutaric acid
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 639.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 340.8±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -4.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 75.0±3.0 dyne/cm
Molar Volume: 198.0±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.58E-010 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):  3.026e+004
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.282e+005 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 :   1.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -20.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1394
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3096  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4061  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7807
   Biowin6 (MITI Non-Linear Model):   0.6989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4117
 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):  6.11E-008 Pa (4.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.1 
       Octanol/air (Koa) model:  1.17E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1571 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.481 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    :  591.2
      Log Koc:  2.772 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.295E+018  hours   (2.206E+017 days)
    Half-Life from Model Lake : 5.776E+019  hours   (2.407E+018 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       2.12e-011       15           1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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