ChemSpider 2D Image | N-benzyl-6-chloropyridin-2-amine | C12H11ClN2

N-benzyl-6-chloropyridin-2-amine

  • Molecular FormulaC12H11ClN2
  • Average mass218.682 Da
  • Monoisotopic mass218.061081 Da
  • ChemSpider ID1796267

More details:

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

29449-76-1 [RN]
2-Pyridinamine, 6-chloro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-6-chlor-2-pyridinamin [German] [ACD/IUPAC Name]
N-Benzyl-6-chloro-2-pyridinamine [French] [ACD/IUPAC Name]
N-benzyl-6-chloropyridin-2-amine
102391-98-0 [RN]
2-pyridinamine,6-chloro-n-(phenylmethyl)-
6-chloro-n-(phenylmethyl)-2-pyridinamine
6-Chloro-N-benzyl-2-aminopyridine
MFCD04625566 [MDL number]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 362.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.9±23.7 °C
    Index of Refraction: 1.645
    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: 3.81
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 481.11
    ACD/KOC (pH 5.5): 2891.22
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 482.94
    ACD/KOC (pH 7.4): 2902.20
    Polar Surface Area: 25 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 174.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000458 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):  74.38
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  819.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2008
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1822  (months      )
   Biowin4 (Primary Survey Model) :   3.2447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1134
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  0.0611 Pa (0.000458 mm Hg)
  Log Koa (Koawin est  ): 9.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-005 
       Octanol/air (Koa) model:  0.000394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00177 
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2256 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00284 (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 = 1.709 (BCF = 51.23)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.203E+004  hours   (1751 days)
    Half-Life from Model Lake : 4.587E+005  hours   (1.911E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0784          13.4         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.39            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


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