ChemSpider 2D Image | 3-Nitropyridine-2,4-diol | C5H4N2O4

3-Nitropyridine-2,4-diol

  • Molecular FormulaC5H4N2O4
  • Average mass156.096 Da
  • Monoisotopic mass156.017105 Da
  • ChemSpider ID1013260

More details:

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

2(1H)-Pyridinone, 4-hydroxy-3-nitro- [ACD/Index Name]
2,4-Dihydroxy-3-nitropyridine
3-Nitropyridine-2,4-diol
4-Hydroxy-3-nitro-2(1H)-pyridinon
4-Hydroxy-3-nitro-2(1H)-pyridinon [German] [ACD/IUPAC Name]
4-Hydroxy-3-nitro-2(1H)-pyridinone [ACD/IUPAC Name]
4-Hydroxy-3-nitro-2(1H)-pyridinone [French] [ACD/IUPAC Name]
4-Hydroxy-3-nitropyridin-2(1H)-on
4-hydroxy-3-nitropyridin-2(1H)-one
89282-12-2 [RN]
More...

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

AE-842/32231011 [DBID]
CCRIS 4693 [DBID]
E4 [DBID]
ZINC00967390 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L14933
      36/37/38 Alfa Aesar L14933
      H302+H312+H332 W&J PharmaChem, Inc. [201277]
      H315-H319-H335 Alfa Aesar L14933
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L14933
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201277]
      Warning Alfa Aesar L14933
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L14933

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

Density: 1.7±0.1 g/cm3
Boiling Point: 514.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 265.0±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 97.3±3.0 dyne/cm
Molar Volume: 91.4±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-007  (Modified Grain method)
    Subcooled liquid VP: 9.72E-006 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):  8.243e+005
       log Kow used: -1.70 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9926
   Biowin2 (Non-Linear Model)     :   0.9287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5723
   Biowin6 (MITI Non-Linear Model):   0.4084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6072
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.00364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6580 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 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): 0.117 (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]:
    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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+010  hours   (9.264E+008 days)
    Half-Life from Model Lake : 2.426E+011  hours   (1.011E+010 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       8.48e-007       3.36         1000       
   Water     39              360          1000       
   Soil      60.9            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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