ChemSpider 2D Image | 1-Benzyl-N-(4-bromophenyl)-4-piperidinamine | C18H21BrN2

1-Benzyl-N-(4-bromophenyl)-4-piperidinamine

  • Molecular FormulaC18H21BrN2
  • Average mass345.277 Da
  • Monoisotopic mass344.088806 Da
  • ChemSpider ID5673387

More details:

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

1-Benzyl-N-(4-bromophenyl)-4-piperidinamine [ACD/IUPAC Name]
1-Benzyl-N-(4-bromophényl)-4-pipéridinamine [French] [ACD/IUPAC Name]
1-Benzyl-N-(4-bromphenyl)-4-piperidinamin [German] [ACD/IUPAC Name]
4-Piperidinamine, N-(4-bromophenyl)-1-(phenylmethyl)- [ACD/Index Name]
(1-Benzyl-piperidin-4-yl)-(4-bromo-phenyl)-amine
175437-92-0 [RN]
1-benzyl-N-(4-bromophenyl)piperidin-4-amine
MFCD08675552
N-(4-BROMOPHENYL)-1-(PHENYLMETHYL)-4-PIPERIDINAMINE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 443.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.9±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 6.79
    ACD/KOC (pH 5.5): 28.28
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 348.32
    ACD/KOC (pH 7.4): 1450.34
    Polar Surface Area: 15 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 256.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  6.342
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1619
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   2.8046  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2812
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6052
 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):  0.000585 Pa (4.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  4.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.2476 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.645E+004
      Log Koc:  4.822 

 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 = 2.930 (BCF = 851.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+007  hours   (6.589E+005 days)
    Half-Life from Model Lake : 1.725E+008  hours   (7.188E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000354        1.79         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


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