ChemSpider 2D Image | MFCD00815400 | C13H14N2

MFCD00815400

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID649339

More details:






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

3-Pyridinemethanamine, N-(4-methylphenyl)- [ACD/Index Name]
4-Methyl-N-(3-pyridinylmethyl)anilin [German] [ACD/IUPAC Name]
4-Methyl-N-(3-pyridinylmethyl)aniline [ACD/IUPAC Name]
4-Méthyl-N-(3-pyridinylméthyl)aniline [French] [ACD/IUPAC Name]
4-methyl-N-(pyridin-3-ylmethyl)aniline
MFCD00815400
N-(4-methylphenyl)-N-(3-pyridinylmethyl)amine
(4-methylphenyl)(3-pyridinylmethyl)amine
(4-methylphenyl)(3-pyridylmethyl)amine
113248-79-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000532516 [DBID]
SMR000137455 [DBID]
ZINC00801786 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 344.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.1±22.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 51.64
    ACD/KOC (pH 5.5): 550.94
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.91
    ACD/KOC (pH 7.4): 681.84
    Polar Surface Area: 25 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 47.5±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) =  2.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  319.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  92.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
        Subcooled liquid VP: 0.000707 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):  8107
           log Kow used: 2.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3818 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.87E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.052E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.39  (KowWin est)
      Log Kaw used:  -7.701  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.091
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3195
       Biowin2 (Non-Linear Model)     :   0.0587
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3371  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0174
       Biowin6 (MITI Non-Linear Model):   0.0232
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0568
     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):  0.0943 Pa (0.000707 mm Hg)
      Log Koa (Koawin est  ): 10.091
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.18E-005 
           Octanol/air (Koa) model:  0.00303 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00115 
           Mackay model           :  0.00254 
           Octanol/air (Koa) model:  0.195 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.0342 E-12 cm3/molecule-sec
          Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.069 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4235
          Log Koc:  3.627 
    
     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 = 1.140 (BCF = 13.81)
           log Kow used: 2.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.693E+006  hours   (7.053E+004 days)
        Half-Life from Model Lake : 1.847E+007  hours   (7.695E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.82  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.72  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       0.00406         4.14         1000       
       Water     17.3            900          1000       
       Soil      82.5            1.8e+003     1000       
       Sediment  0.117           8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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