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ChemSpider 2D Image | 3-Nitro-4-pyridinol | C5H4N2O3

3-Nitro-4-pyridinol

  • Molecular FormulaC5H4N2O3
  • Average mass140.097 Da
  • Monoisotopic mass140.022186 Da
  • ChemSpider ID198882

More details:

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

15590-90-6 [RN]
3-nitro-1,4-dihydropyridin-4-one
3-Nitro-4-pyridinol [ACD/IUPAC Name]
3-Nitro-4-pyridinol [German] [ACD/IUPAC Name]
3-Nitro-4-pyridinol [French] [ACD/IUPAC Name]
3-nitropyridin-4(1H)-one
3-nitropyridin-4-ol
4-Hydroxy-3-nitropyridine
4-Pyridinol, 3-nitro- [ACD/Index Name]
5435-54-1 [RN]
More...

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

MFCD00128874 [DBID]
AC-907/30003009 [DBID]
AIDS020484 [DBID]
AIDS-020484 [DBID]
CCRIS 4693 [DBID]
EU-0000171 [DBID]
NSC155707 [DBID]
NSC21465 [DBID]
ZINC00154699 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 184.9±22.3 °C
Index of Refraction: 1.623
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 92.9±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00134  (Modified Grain method)
    Subcooled liquid VP: 0.00579 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: -0.82 (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:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -9.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8415
   Biowin2 (Non-Linear Model)     :   0.8424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8915  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4649
   Biowin6 (MITI Non-Linear Model):   0.2923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4009
 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):  0.772 Pa (0.00579 mm Hg)
  Log Koa (Koawin est  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-006 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00014 
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5478 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.192500 E-17 cm3/molecule-sec
      Half-Life =     5.953 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.07
      Log Koc:  1.003 

 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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+008  hours   (5.084E+006 days)
    Half-Life from Model Lake : 1.331E+009  hours   (5.546E+007 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       0.000134        3.41         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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