ChemSpider 2D Image | N-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]glutamic acid | C12H15NO8

N-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]glutamic acid

  • Molecular FormulaC12H15NO8
  • Average mass301.249 Da
  • Monoisotopic mass301.079773 Da
  • ChemSpider ID2156956

More details:

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

Acide N-[(2,2-diméthyl-4,6-dioxo-1,3-dioxan-5-ylidène)méthyl]glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]- [ACD/Index Name]
N-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yliden)methyl]glutaminsäure [German] [ACD/IUPAC Name]
N-[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]glutamic acid [ACD/IUPAC Name]
2-(((2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl)amino)pentanedioic acid
MFCD00846488 [MDL number]
XZKCNVBIJFSINY-UHFFFAOYSA-N

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

AH-262/34614012 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 616.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±6.0 kJ/mol
    Flash Point: 326.7±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -2.01
    ACD/LogD (pH 5.5): -3.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 69.8±3.0 dyne/cm
    Molar Volume: 201.6±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  16.82
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31760 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.420E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -17.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3554  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5320  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0218
   Biowin6 (MITI Non-Linear Model):   0.8734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0499
 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):  5.96E-008 Pa (4.47E-010 mm Hg)
  Log Koa (Koawin est  ): 18.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.3 
       Octanol/air (Koa) model:  6.7E+005 
   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 =  89.6801 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  13.23
      Log Koc:  1.122 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+016  hours   (5.684E+014 days)
    Half-Life from Model Lake : 1.488E+017  hours   (6.2E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.29e-008       2.81         1000       
   Water     31.5            208          1000       
   Soil      68.4            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 399 hr

    Click to predict properties on the Chemicalize site


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