ChemSpider 2D Image | N-Acetylaspartylglutamic acid | C11H16N2O8

N-Acetylaspartylglutamic acid

  • Molecular FormulaC11H16N2O8
  • Average mass304.253 Da
  • Monoisotopic mass304.090668 Da
  • ChemSpider ID164080
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1W8M12WXYL
3106-85-2 [RN]
5595
acide isospaglumique [French] [INN]
Acide N-acétyl-L-α-aspartyl-L-glutamique [French] [ACD/IUPAC Name]
ácido isospaglúmico [Spanish] [INN]
acidum isospaglumicum [Latin] [INN]
glutamic acid, N-acetylaspartyl-
isospaglumic acid [INN]
L-Glutamic acid, N-acetyl-L-α-aspartyl- [ACD/Index Name]
More...

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

DivK1c_000662 [DBID]
KBio1_000662 [DBID]
KBio2_000879 [DBID]
KBio2_003447 [DBID]
KBio2_006015 [DBID]
KBio3_001598 [DBID]
KBioGR_001565 [DBID]
KBioSS_000879 [DBID]
NCGC00016651-01 [DBID]
NCGC00024569-01 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 419.1±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -6.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 206.6±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) =  -2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  9.487e+004
       log Kow used: -2.60 (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 :   4.97E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.827E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.60  (KowWin est)
  Log Kaw used:  -21.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2411
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5122  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9763  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6510
   Biowin6 (MITI Non-Linear Model):   0.5065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0727
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  3.03E+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 =  32.3437 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 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    :  132.2
      Log Koc:  2.121 

 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: -2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+020  hours   (8.562E+018 days)
    Half-Life from Model Lake : 2.242E+021  hours   (9.34E+019 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       1.4e-011        7.94         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

Click to predict properties on the Chemicalize site






Advertisement