ChemSpider 2D Image | 4-Nitrobenzyl 2-pyrazinecarboxylate | C12H9N3O4

4-Nitrobenzyl 2-pyrazinecarboxylate

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID419547

More details:






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

2-Pyrazinecarboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
2-Pyrazinecarboxylic acid, (4-nitrophenyl)methyl ester [ACD/Index Name]
4-Nitrobenzyl 2-pyrazinecarboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
(4-nitrophenyl)methyl pyrazine-2-carboxylate
433316-47-3 [RN]
4-nitrobenzyl pyrazine-2-carboxylate
AC1L9XZJ
AGN-PC-0JRPNX
CHEMBL357964
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS091841 [DBID]
AIDS-091841 [DBID]
ZINC00306655 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 449.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.5±25.9 °C
Index of Refraction: 1.618
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.37
ACD/KOC (pH 5.5): 222.65
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.37
ACD/KOC (pH 7.4): 222.65
Polar Surface Area: 98 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 186.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  663.1
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3886.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.837E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.7107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1185
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1743 E-12 cm3/molecule-sec
      Half-Life =     4.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.8
      Log Koc:  2.591 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.302 (BCF = 2.003)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+008  hours   (6.557E+006 days)
    Half-Life from Model Lake : 1.717E+009  hours   (7.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.69e-005       118          1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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