ChemSpider 2D Image | N-(4-Biphenylylmethyl)-1-butanamine | C17H21N

N-(4-Biphenylylmethyl)-1-butanamine

  • Molecular FormulaC17H21N
  • Average mass239.355 Da
  • Monoisotopic mass239.167404 Da
  • ChemSpider ID3906376

More details:

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

[1,1'-Biphenyl]-4-methanamine, N-butyl- [ACD/Index Name]
N-(4-Biphenylylmethyl)-1-butanamin [German] [ACD/IUPAC Name]
N-(4-Biphenylylmethyl)-1-butanamine [ACD/IUPAC Name]
N-(4-Biphénylylméthyl)-1-butanamine [French] [ACD/IUPAC Name]
N-(biphenyl-4-ylmethyl)butan-1-amine
({[1,1'-biphenyl]-4-yl}methyl)(butyl)amine
({[1,1-biphenyl]-4-yl}methyl)(butyl)amine
170115-41-0 [RN]
4-(Butylaminomethyl)biphenyl
atoms 18 bonds 19
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 360.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 167.1±14.2 °C
    Index of Refraction: 1.546
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 6.33
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 7.32
    ACD/KOC (pH 7.4): 30.03
    Polar Surface Area: 12 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 245.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-006  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  23.16
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0150  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0460
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.00147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6136 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 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    :  1.278E+005
      Log Koc:  5.106 

 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 = 2.975 (BCF = 943.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3760  hours   (156.7 days)
    Half-Life from Model Lake : 4.115E+004  hours   (1715 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.226           2.77         1000       
   Water     20              360          1000       
   Soil      66              720          1000       
   Sediment  13.8            3.24e+003    0          
     Persistence Time: 544 hr

    Click to predict properties on the Chemicalize site


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