ChemSpider 2D Image | 2-Amino-6-methyl-4-(4-nitrophenyl)nicotinonitrile | C13H10N4O2

2-Amino-6-methyl-4-(4-nitrophenyl)nicotinonitrile

  • Molecular FormulaC13H10N4O2
  • Average mass254.244 Da
  • Monoisotopic mass254.080383 Da
  • ChemSpider ID654829

More details:

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

2-Amino-6-methyl-4-(4-nitrophenyl)nicotinonitril [German] [ACD/IUPAC Name]
2-Amino-6-methyl-4-(4-nitrophenyl)nicotinonitrile [ACD/IUPAC Name]
2-Amino-6-méthyl-4-(4-nitrophényl)nicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-amino-6-methyl-4-(4-nitrophenyl)- [ACD/Index Name]
2-amino-4-{4-nitrophenyl}-6-methylnicotinonitrile
2-Amino-6-methyl-4-(4-nitro-phenyl)-nicotinonitrile
2-amino-6-methyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
353775-06-1 [RN]

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

AK-968/36801056 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.1±28.7 °C
    Index of Refraction: 1.663
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.93
    ACD/KOC (pH 5.5): 478.56
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.95
    ACD/KOC (pH 7.4): 478.72
    Polar Surface Area: 109 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 183.9±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-016  (Modified Grain method)
    Subcooled liquid VP: 9.49E-014 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):  4029
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4325.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -22.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5994
   Biowin2 (Non-Linear Model)     :   0.7427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1287  (months      )
   Biowin4 (Primary Survey Model) :   3.2186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0935
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0873
 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):  1.27E-011 Pa (9.49E-014 mm Hg)
  Log Koa (Koawin est  ): 22.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+005 
       Octanol/air (Koa) model:  9.77E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0272 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8364
      Log Koc:  3.922 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.195E+020  hours   (1.748E+019 days)
    Half-Life from Model Lake : 4.576E+021  hours   (1.907E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.23e-010       15.1         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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