ChemSpider 2D Image | benzyl[(6-chloropyridin-3-yl)methyl]methylamine | C14H15ClN2

benzyl[(6-chloropyridin-3-yl)methyl]methylamine

  • Molecular FormulaC14H15ClN2
  • Average mass246.735 Da
  • Monoisotopic mass246.092377 Da
  • ChemSpider ID1215093

More details:

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

3-Pyridinemethanamine, 6-chloro-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
benzyl[(6-chloropyridin-3-yl)methyl]methylamine
N-Benzyl-1-(6-chlor-3-pyridinyl)-N-methylmethanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-(6-chloro-3-pyridinyl)-N-methylmethanamine [ACD/IUPAC Name]
N-Benzyl-1-(6-chloro-3-pyridinyl)-N-méthylméthanamine [French] [ACD/IUPAC Name]
359447-55-5 [RN]
MFCD00684818 [MDL number]
N-benzyl(6-chloro-3-pyridinyl)-N-methylmethanamine
N-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-methylamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 339.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.1±25.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 9.65
    ACD/KOC (pH 5.5): 83.30
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 115.79
    ACD/KOC (pH 7.4): 999.79
    Polar Surface Area: 16 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 211.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000218 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):  1655
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2159
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0003  (months      )
   Biowin4 (Primary Survey Model) :   3.0246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1793
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6395
 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):  0.0291 Pa (0.000218 mm Hg)
  Log Koa (Koawin est  ): 8.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00371 
       Mackay model           :  0.00819 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7994 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.273E+004
      Log Koc:  4.631 

 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 = 1.267 (BCF = 18.48)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.299E+004  hours   (2625 days)
    Half-Life from Model Lake : 6.873E+005  hours   (2.864E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.045           2.86         1000       
   Water     16.9            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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