ChemSpider 2D Image | 2-Hydroxy-N-(5-nitro-2-pyridinyl)benzamide | C12H9N3O4

2-Hydroxy-N-(5-nitro-2-pyridinyl)benzamide

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID5634414

More details:

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

2-Hydroxy-N-(5-nitro-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(5-nitro-2-pyridinyl)benzamide [ACD/IUPAC Name]
2-Hydroxy-N-(5-nitro-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
2-hydroxy-N-(5-nitropyridin-2-yl)benzamide
Benzamide, 2-hydroxy-N-(5-nitro-2-pyridinyl)- [ACD/Index Name]
(2-hydroxyphenyl)-N-(5-nitro(2-pyridyl))carboxamide
2-hydroxy-n-(5-nitro-2-pyridinyl)-benzamide
634166-21-5 [RN]
Benzamide, 2-hydroxy-N-(5-nitro-2-pyridinyl)- (9CI)
MFCD03819544

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

ZINC04615085 [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: 388.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 188.6±26.5 °C
    Index of Refraction: 1.713
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.88
    ACD/KOC (pH 5.5): 554.49
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 38.18
    ACD/KOC (pH 7.4): 442.15
    Polar Surface Area: 108 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 78.6±3.0 dyne/cm
    Molar Volume: 171.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  59.65
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  312.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4905
   Biowin2 (Non-Linear Model)     :   0.2281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2447  (months      )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1079
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 16.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8153 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.3
      Log Koc:  2.840 

 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 = 1.768 (BCF = 58.57)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+012  hours   (4.755E+010 days)
    Half-Life from Model Lake : 1.245E+013  hours   (5.187E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.75e-007       8.33         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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