ChemSpider 2D Image | Methyl 6-acetyl-3,5-diamino-2-pyrazinecarboxylate | C8H10N4O3

Methyl 6-acetyl-3,5-diamino-2-pyrazinecarboxylate

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID8618502

More details:

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

2-Pyrazinecarboxylic acid, 6-acetyl-3,5-diamino-, methyl ester [ACD/Index Name]
6-Acétyl-3,5-diamino-2-pyrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-acetyl-3,5-diamino-2-pyrazinecarboxylate [ACD/IUPAC Name]
Methyl 6-acetyl-3,5-diaminopyrazine-2-carboxylate
Methyl-6-acetyl-3,5-diamino-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
135673-70-0 [RN]
6-acetyl-3,5-diamino-pyrazine-2-carboxylic acid methyl ester
PYRAZINECARBOXYLIC ACID 6-ACETYL-3,5-DIAMINO-,METHYL ESTER
Pyrazinecarboxylic acid, 6-acetyl-3,5-diamino-, methyl ester (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 527.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.55
ACD/KOC (pH 5.5): 411.76
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.55
ACD/KOC (pH 7.4): 411.76
Polar Surface Area: 121 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 149.9±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  2023
       log Kow used: 1.50 (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
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -15.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3610
   Biowin2 (Non-Linear Model)     :   0.4592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (Koawin est  ): 17.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  4.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3196 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.384 (BCF = 0.4133)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.983E+014  hours   (8.264E+012 days)
    Half-Life from Model Lake : 2.164E+015  hours   (9.015E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.08e-011       1.28         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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