ChemSpider 2D Image | N-[1-(3-Pyridinyl)ethyl]aniline | C13H14N2

N-[1-(3-Pyridinyl)ethyl]aniline

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID2052471

More details:

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

137642-06-9 [RN]
3-Pyridinemethanamine, α-methyl-N-phenyl- [ACD/Index Name]
N-[1-(3-Pyridinyl)ethyl]anilin [German] [ACD/IUPAC Name]
N-[1-(3-Pyridinyl)ethyl]aniline [ACD/IUPAC Name]
N-[1-(3-Pyridinyl)éthyl]aniline [French] [ACD/IUPAC Name]
N-[1-(pyridin-3-yl)ethyl]aniline
N-phenyl-N-[1-(3-pyridinyl)ethyl]amine
(N-phenyl)-1-(pyridin-3-yl)ethanamine
(S)-1-(pyridin-3-yl)ethanamine
?-?methyl-?N-?phenyl-3-?Pyridinemethanamine
More...

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

MFCD04035013 [DBID]
BAS 06103176 [DBID]
CCRIS 4693 [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: 341.2±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.1±20.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 22.24
    ACD/KOC (pH 5.5): 278.25
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.30
    ACD/KOC (pH 7.4): 454.17
    Polar Surface Area: 25 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 180.1±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):  310.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  1.046e+004
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6229.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.983E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3929
   Biowin2 (Non-Linear Model)     :   0.1747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5122
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 9.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7450 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4323
      Log Koc:  3.636 

 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 = 1.040 (BCF = 10.97)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+006  hours   (5.862E+004 days)
    Half-Life from Model Lake : 1.535E+007  hours   (6.395E+005 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       0.00504         4.16         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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