ChemSpider 2D Image | N2-(3-pyridylmethyl)-3-nitropyridin-2-amine | C11H10N4O2

N2-(3-pyridylmethyl)-3-nitropyridin-2-amine

  • Molecular FormulaC11H10N4O2
  • Average mass230.223 Da
  • Monoisotopic mass230.080383 Da
  • ChemSpider ID2083920

More details:

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

3-Nitro-N-(3-pyridinylmethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
3-Nitro-N-(3-pyridinylmethyl)-2-pyridinamine [ACD/IUPAC Name]
3-Nitro-N-(3-pyridinylméthyl)-2-pyridinamine [French] [ACD/IUPAC Name]
3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
3-NITRO-N-[(PYRIDIN-3-YL)METHYL]PYRIDIN-2-AMINE
3-Pyridinemethanamine, N-(3-nitro-2-pyridinyl)- [ACD/Index Name]
667399-78-2 [RN]
N2-(3-pyridylmethyl)-3-nitropyridin-2-amine
MFCD00120896 [MDL number]

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

Maybridge1_003317 [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: 420.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.0±27.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 14.66
    ACD/KOC (pH 5.5): 225.90
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.53
    ACD/KOC (pH 7.4): 270.15
    Polar Surface Area: 84 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 167.9±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-011 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):  1e+006
       log Kow used: -1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.807E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -22.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0946
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1249  (months      )
   Biowin4 (Primary Survey Model) :   3.3683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7274
 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):  3.05E-009 Pa (2.29E-011 mm Hg)
  Log Koa (Koawin est  ): 21.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  983 
       Octanol/air (Koa) model:  7.73E+008 
   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 =  11.3362 E-12 cm3/molecule-sec
      Half-Life =     0.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.322 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    :  1.318E+004
      Log Koc:  4.120 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+021  hours   (5.879E+019 days)
    Half-Life from Model Lake : 1.539E+022  hours   (6.413E+020 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       4.26e-013       22.6         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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