ChemSpider 2D Image | 4-Nitropicolinaldehyde | C6H4N2O3

4-Nitropicolinaldehyde

  • Molecular FormulaC6H4N2O3
  • Average mass152.108 Da
  • Monoisotopic mass152.022186 Da
  • ChemSpider ID14684292

More details:






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

108338-19-8 [RN]
2-Pyridinecarboxaldehyde, 4-nitro- [ACD/Index Name]
4-Nitro-2-pyridincarbaldehyd [German] [ACD/IUPAC Name]
4-Nitro-2-pyridinecarbaldehyde [ACD/IUPAC Name]
4-Nitro-2-pyridinecarbaldéhyde [French] [ACD/IUPAC Name]
4-Nitropicolinaldehyde
4-Nitropyridine-2-carbaldehyde
'108338-19-8
4-(Phenyldiazenyl)aniline [ACD/IUPAC Name]
4-Nitro-2-pyridinecarboxaldehyde
More...

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

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

      Not Available Novochemy [NC-07546]
    • Safety:

      20/21/22 Novochemy [NC-07546]
      20/21/36/37/39 Novochemy [NC-07546]
      GHS07; GHS09 Novochemy [NC-07546]
      H332; H403 Novochemy [NC-07546]
      P309+P311; P211; P242 Novochemy [NC-07546]
      R52/53 Novochemy [NC-07546]
      Warning Novochemy [NC-07546]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 275.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.3±23.2 °C
Index of Refraction: 1.627
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.71
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.71
Polar Surface Area: 76 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 106.2±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) =  -1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 7.07E-009 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):  1e+006
       log Kow used: -1.86 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.86  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6499
   Biowin6 (MITI Non-Linear Model):   0.7319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8757
 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):  9.43E-007 Pa (7.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18 
       Octanol/air (Koa) model:  4.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9181 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.96
      Log Koc:  1.431 

 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: -1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.773E+016  hours   (1.572E+015 days)
    Half-Life from Model Lake : 4.116E+017  hours   (1.715E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.3e-011        15.2         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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