Found 1 result

Search term: OANIJGWISUGBFS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Nitropyridine-2,6-diol | C5H4N2O4

3-Nitropyridine-2,6-diol

  • Molecular FormulaC5H4N2O4
  • Average mass156.096 Da
  • Monoisotopic mass156.017105 Da
  • ChemSpider ID3031333

More details:

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

16013-84-6 [RN]
2(1H)-Pyridinone, 6-hydroxy-5-nitro- [ACD/Index Name]
2,6-Dihydroxy-3-nitropyridine
2,6-pyridinediol, 3-nitro-
3-Nitropyridine-2,6-diol
6-Hydroxy-5-nitro-2(1H)-pyridinon [German] [ACD/IUPAC Name]
6-Hydroxy-5-nitro-2(1H)-pyridinone [ACD/IUPAC Name]
6-Hydroxy-5-nitro-2(1H)-pyridinone [French] [ACD/IUPAC Name]
"3-NITROPYRIDINE-2,6-DIOL"
"3-NITROPYRIDINE-2,6-DIOL"|"3-NITROPYRIDINE-2,6-DIOL"
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 321.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±6.0 kJ/mol
    Flash Point: 148.0±27.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 33.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.30
    ACD/LogD (pH 5.5): -4.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 75.4±5.0 dyne/cm
    Molar Volume: 94.2±5.0 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) =  -1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 6.3E-007 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):  6.647e+004
       log Kow used: -1.96 (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:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.590E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.96  (KowWin est)
  Log Kaw used:  -11.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5479
   Biowin6 (MITI Non-Linear Model):   0.4916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2539
 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):  8.4E-005 Pa (6.3E-007 mm Hg)
  Log Koa (Koawin est  ): 9.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.000796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.0599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6900 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081000 E-17 cm3/molecule-sec
      Half-Life =    14.148 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.652 (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: -1.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.856E+009  hours   (3.69E+008 days)
    Half-Life from Model Lake : 9.661E+010  hours   (4.025E+009 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       5.04e-006       14.7         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


    Advertisement