ChemSpider 2D Image | n-nicotinylbenzylamine | C13H14N2

n-nicotinylbenzylamine

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID259339

More details:

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

1-Phenyl-N-(3-pyridinylmethyl)methanamin [German] [ACD/IUPAC Name]
1-Phenyl-N-(3-pyridinylmethyl)methanamine [ACD/IUPAC Name]
1-Phényl-N-(3-pyridinylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-Phenyl-N-(pyridin-3-ylmethyl)methanamine
3-Pyridinemethanamine, N-(phenylmethyl)- [ACD/Index Name]
63361-56-8 [RN]
benzyl(pyridin-3-ylmethyl)amine
BENZYL[(PYRIDIN-3-YL)METHYL]AMINE
n-nicotinylbenzylamine
1-Phenyl-N-(3-pyridylmethyl)methylamine
More...

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

AIDS169954 [DBID]
AIDS-169954 [DBID]
BAS 04444878 [DBID]
MFCD00716866 [DBID]
NSC160933 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50978
      36/37/38 Alfa Aesar H50978
      H315-H319-H335 Alfa Aesar H50978
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50978
      Warning Alfa Aesar H50978
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50978

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.8±22.3 °C
Index of Refraction: 1.585
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 6.84
ACD/KOC (pH 7.4): 99.36
Polar Surface Area: 25 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 185.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (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):  3.217e+005
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.8122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0847
   Biowin6 (MITI Non-Linear Model):   0.0427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9991
 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  ): 9.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1369 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 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    :  2.168E+004
      Log Koc:  4.336 

 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 = 0.608 (BCF = 4.053)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.806E+006  hours   (2.419E+005 days)
    Half-Life from Model Lake : 6.333E+007  hours   (2.639E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00151         2.98         1000       
   Water     29              900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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