ChemSpider 2D Image | Methyl 5-nitro-2-pyridinecarboxylate | C7H6N2O4

Methyl 5-nitro-2-pyridinecarboxylate

  • Molecular FormulaC7H6N2O4
  • Average mass182.133 Da
  • Monoisotopic mass182.032761 Da
  • ChemSpider ID10431279

More details:






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

2-Pyridinecarboxylic acid, 5-nitro-, methyl ester [ACD/Index Name]
5-Nitro-2-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-nitro-2-pyridinecarboxylate [ACD/IUPAC Name]
methyl 5-nitropyridine-2-carboxylate
Methyl-5-nitro-2-pyridincarboxylat [German] [ACD/IUPAC Name]
(2S)-4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid;Boc-L-2,4-Diaminobutyric acid(Fmoc);N-Boc-N'-Fmoc-L-2,4-diaminobutyric acid;(S)-N2-Boc-N4-Fmoc-2,4-diaminobutyric Acid
[29682-14-2]
29682-14-2 [RN]
'29682-14-2
5-Nitro-2-pyridinecarboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11442]
    • Safety:

      20/21/22 Novochemy [NC-11442]
      20/21/36/37/39 Novochemy [NC-11442]
      GHS07; GHS09 Novochemy [NC-11442]
      H332; H403 Novochemy [NC-11442]
      P301+P310; P337+P313 Novochemy [NC-11442]
      Warning Novochemy [NC-11442]
      Xn Novochemy [NC-11442]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.5±23.7 °C
Index of Refraction: 1.558
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.09
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.09
Polar Surface Area: 85 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 132.4±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000828  (Modified Grain method)
    Subcooled liquid VP: 0.00345 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):  1.656e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4312e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3754
   Biowin2 (Non-Linear Model)     :   0.5879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3180
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0691
 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):  0.46 Pa (0.00345 mm Hg)
  Log Koa (Koawin est  ): 8.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  4.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.00369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2280 E-12 cm3/molecule-sec
      Half-Life =    46.915 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.41
      Log Koc:  1.951 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.414E+006  hours   (1.839E+005 days)
    Half-Life from Model Lake : 4.816E+007  hours   (2.007E+006 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       0.00248         1.13e+003    1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr




                    

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