ChemSpider 2D Image | beta-Citrylglutamic acid | C11H15NO10

β-Citrylglutamic acid

  • Molecular FormulaC11H15NO10
  • Average mass321.237 Da
  • Monoisotopic mass321.069611 Da
  • ChemSpider ID164800
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acide N-[3-carboxy-2-(carboxyméthyl)-2-hydroxypropanoyl]-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[3-carboxy-2-(carboxymethyl)-2-hydroxy-1-oxopropyl]- [ACD/Index Name]
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid [ACD/IUPAC Name]
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutaminsäure [German] [ACD/IUPAC Name]
β-Citrylglutamic acid
(2S)-2-[3-CARBOXY-2-(CARBOXYMETHYL)-2-HYDROXYPROPANAMIDO]PENTANEDIOIC ACID
(S)-3-((1,3-Dicarboxypropyl)carbamoyl)-3-hydroxypentanedioic acid
69281-09-0 [RN]
73590-26-8 [RN]
BC8
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 730.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 395.7±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -2.72
ACD/LogD (pH 5.5): -7.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 93.9±3.0 dyne/cm
Molar Volume: 192.5±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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-017  (Modified Grain method)
    Subcooled liquid VP: 2.33E-014 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: -2.73 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -25.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.8795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6814  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9785  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8223
   Biowin6 (MITI Non-Linear Model):   0.6667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6192
 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):  3.11E-012 Pa (2.33E-014 mm Hg)
  Log Koa (Koawin est  ): 22.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+005 
       Octanol/air (Koa) model:  1.54E+010 
   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 =  22.7961 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.630 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    :  52.64
      Log Koc:  1.721 

 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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+024  hours   (6.023E+022 days)
    Half-Life from Model Lake : 1.577E+025  hours   (6.57E+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       1.85e-012       11.3         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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