ChemSpider 2D Image | 1-Benzyl-N-(4-bromo-3-methylphenyl)-4-piperidinamine | C19H23BrN2

1-Benzyl-N-(4-bromo-3-methylphenyl)-4-piperidinamine

  • Molecular FormulaC19H23BrN2
  • Average mass359.303 Da
  • Monoisotopic mass358.104462 Da
  • ChemSpider ID1621514

More details:

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

1-Benzyl-N-(4-brom-3-methylphenyl)-4-piperidinamin [German] [ACD/IUPAC Name]
1-Benzyl-N-(4-bromo-3-methylphenyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(4-bromo-3-méthylphényl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-benzyl-N-(4-bromo-3-methylphenyl)piperidin-4-amine
4-Piperidinamine, N-(4-bromo-3-methylphenyl)-1-(phenylmethyl)- [ACD/Index Name]
(1-Benzyl-piperidin-4-yl)-(4-bromo-3-methyl-phenyl)-amine
423738-01-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.0±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 12.85
    ACD/KOC (pH 5.5): 44.59
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 660.21
    ACD/KOC (pH 7.4): 2291.00
    Polar Surface Area: 15 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 273.2±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  1.778
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -8.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2099
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   2.7158  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2897
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8816
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.0755 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+005
      Log Koc:  5.041 

 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 = 3.352 (BCF = 2247)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+007  hours   (6.092E+005 days)
    Half-Life from Model Lake : 1.595E+008  hours   (6.646E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000383        1.57         1000       
   Water     5.1             1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

    Click to predict properties on the Chemicalize site


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