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ChemSpider 2D Image | N-(6-Methyl-2-pyridinyl)-5-nitro-2-thiophenecarboxamide | C11H9N3O3S

N-(6-Methyl-2-pyridinyl)-5-nitro-2-thiophenecarboxamide

  • Molecular FormulaC11H9N3O3S
  • Average mass263.272 Da
  • Monoisotopic mass263.036469 Da
  • ChemSpider ID2895821

More details:

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

2-Thiophenecarboxamide, N-(6-methyl-2-pyridinyl)-5-nitro- [ACD/Index Name]
N-(6-Methyl-2-pyridinyl)-5-nitro-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(6-Methyl-2-pyridinyl)-5-nitro-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(6-Méthyl-2-pyridinyl)-5-nitro-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
324759-23-1 [RN]
MFCD01532470
N-(6-methyl-2-pyridyl)-5-nitro-thiophene-2-carboxamide
N-(6-methylpyridin-2-yl)-5-nitrothiophene-2-carboxamide

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

ZINC00250246 [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: 355.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 169.0±27.9 °C
    Index of Refraction: 1.693
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.09
    ACD/KOC (pH 5.5): 297.77
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.16
    ACD/KOC (pH 7.4): 298.78
    Polar Surface Area: 116 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 179.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  95.93
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2813.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4274
   Biowin2 (Non-Linear Model)     :   0.1669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1046  (months      )
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0830
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1537
 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):  4.41E-005 Pa (3.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.068 
       Octanol/air (Koa) model:  289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0460 E-12 cm3/molecule-sec
      Half-Life =     1.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.7
      Log Koc:  2.565 

 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 = 1.038 (BCF = 10.92)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+011  hours   (1.047E+010 days)
    Half-Life from Model Lake : 2.742E+012  hours   (1.142E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.07e-007       36.4         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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