ChemSpider 2D Image | N-(4-Bromobenzyl)-N-(4-pyridinylmethyl)ethanamine | C15H17BrN2

N-(4-Bromobenzyl)-N-(4-pyridinylmethyl)ethanamine

  • Molecular FormulaC15H17BrN2
  • Average mass305.213 Da
  • Monoisotopic mass304.057495 Da
  • ChemSpider ID3529493

More details:

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

4-Pyridinemethanamine, N-[(4-bromophenyl)methyl]-N-ethyl- [ACD/Index Name]
N-(4-Brombenzyl)-N-(4-pyridinylmethyl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Bromobenzyl)-N-(4-pyridinylmethyl)ethanamine [ACD/IUPAC Name]
N-(4-Bromobenzyl)-N-(4-pyridinylméthyl)éthanamine [French] [ACD/IUPAC Name]
(4-Bromo-benzyl)-ethyl-pyridin-4-ylmethyl-amine
[(4-BROMOPHENYL)METHYL](ETHYL)(PYRIDIN-4-YLMETHYL)AMINE
[(4-BROMOPHENYL)METHYL](ETHYL)[(PYRIDIN-4-YL)METHYL]AMINE
N-(4-bromobenzyl)-N-(pyridin-4-ylmethyl)ethanamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 376.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±23.7 °C
Index of Refraction: 1.595
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 15.33
ACD/KOC (pH 5.5): 110.94
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 212.88
ACD/KOC (pH 7.4): 1540.35
Polar Surface Area: 16 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 232.6±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-006  (Modified Grain method)
    Subcooled liquid VP: 5.97E-005 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):  3600
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  658.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1321
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   2.9471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1433
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4294
 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):  0.00796 Pa (5.97E-005 mm Hg)
  Log Koa (Koawin est  ): 11.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6407 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.256E+004
      Log Koc:  4.917 

 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 = 1.834 (BCF = 68.21)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.199E+006  hours   (2.583E+005 days)
    Half-Life from Model Lake : 6.763E+007  hours   (2.818E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000814        2.71         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.493           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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