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ChemSpider 2D Image | 2-Hydroxy-5-nitronicotinic acid | C6H4N2O5

2-Hydroxy-5-nitronicotinic acid

  • Molecular FormulaC6H4N2O5
  • Average mass184.106 Da
  • Monoisotopic mass184.012024 Da
  • ChemSpider ID4296769

More details:

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

1,2-Dihydro-5-nitro-2-oxo-3-pyridinecarboxylic acid
2-Hydroxy-5-nitro-3-pyridinecarboxylic acid
2-Hydroxy-5-nitronicotinic acid [ACD/IUPAC Name]
2-Hydroxy-5-nitronicotinsäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-nitropyridine-3-carboxylic acid
3-Carboxy-5-nitropyridine-2(1H)-one
3-Pyridinecarboxylic acid, 2-hydroxy-5-nitro- [ACD/Index Name]
3-Pyridinecarboxylic acid,1,2-dihydro-5-nitro-2-oxo-
5-Nitro-2-oxo-1,2-dihydropyridine-3-carboxylic acid
5-NITRO-2-OXO-3-PYRIDINECARBOXYLIC ACID
More...

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

05.07.6854 [DBID]
1809599.0 [DBID]
6854/7/5 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.7±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 100.7±3.0 dyne/cm
Molar Volume: 105.5±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  3.335e+004
       log Kow used: -1.76 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.225E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -14.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9427
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1027  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.3292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3079
 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):  0.000557 Pa (4.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9720 E-12 cm3/molecule-sec
      Half-Life =     1.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.871 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): 0.232 (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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+013  hours   (4.955E+011 days)
    Half-Life from Model Lake : 1.297E+014  hours   (5.406E+012 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       1.97e-009       23.9         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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