ChemSpider 2D Image | Tetramethyl 2,3,5,6-pyrazinetetracarboxylate | C12H12N2O8

Tetramethyl 2,3,5,6-pyrazinetetracarboxylate

  • Molecular FormulaC12H12N2O8
  • Average mass312.232 Da
  • Monoisotopic mass312.059357 Da
  • ChemSpider ID257301

More details:

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

2,3,5,6-Pyrazinetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
2,3,5,6-Pyrazinetetracarboxylic acid, tetramethyl ester [ACD/Index Name]
35042-21-8 [RN]
Pyrazine-2,3,5,6-tetracarboxylic acid tetramethyl ester
Tetramethyl 2,3,5,6-pyrazinetetracarboxylate [ACD/IUPAC Name]
Tetramethyl pyrazine-2,3,5,6-tetracarboxylate
Tetramethyl-2,3,5,6-pyrazintetracarboxylat [German] [ACD/IUPAC Name]
35231-92-6 [RN]
MFCD00518825
tetramethylpyrazine-2,3,5,6-tetracarboxylate

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

BAS 00666076 [DBID]
MLS000031591 [DBID]
NSC156943 [DBID]
SMR000009369 [DBID]
ZINC03098766 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 393.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 191.9±26.5 °C
    Index of Refraction: 1.523
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 37.20
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 37.20
    Polar Surface Area: 131 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 227.5±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    Subcooled liquid VP: 2.81E-005 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):  4.28e+004
       log Kow used: -0.72 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -12.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2956
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0700  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3131  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1598
   Biowin6 (MITI Non-Linear Model):   0.9669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2052
 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):  0.00375 Pa (2.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000801 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0281 
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8716 E-12 cm3/molecule-sec
      Half-Life =    12.272 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.7
      Log Koc:  2.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.599E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.167  days   
  Kb Half-Life at pH 7:       1.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+011  hours   (8.57E+009 days)
    Half-Life from Model Lake : 2.244E+012  hours   (9.349E+010 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       1.22e-007       294          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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