ChemSpider 2D Image | 2-Benzylamino-4-Methylpyridine | C13H14N2

2-Benzylamino-4-Methylpyridine

  • Molecular FormulaC13H14N2
  • Average mass198.264 Da
  • Monoisotopic mass198.115692 Da
  • ChemSpider ID74925

More details:






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

13021-71-1 [RN]
235-882-8 [EINECS]
2-Benzylamino-4-Methylpyridine
2-Pyridinamine, 4-methyl-N-(phenylmethyl)- [ACD/Index Name]
4-Methyl-N-(phenylmethyl)-2-pyridinamine
N-Benzyl-4-methyl-2-pyridinamin [German] [ACD/IUPAC Name]
N-Benzyl-4-methyl-2-pyridinamine [ACD/IUPAC Name]
N-Benzyl-4-méthyl-2-pyridinamine [French] [ACD/IUPAC Name]
n-benzyl-4-methylpyridin-2-amine
(4-methyl(2-pyridyl))benzylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006253 [DBID]
250430_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 342.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 161.1±23.7 °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: 3.06
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 36.89
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 130.40
ACD/KOC (pH 7.4): 991.80
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) =  3.03

 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):  115
       log Kow used: 3.03 (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]:  3.562E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.2738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (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):  0.2750
 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  ): 10.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7992 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 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 = 1.635 (BCF = 43.12)
       log Kow used: 3.03 (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:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.00368         7.38         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.312           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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