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ChemSpider 2D Image | N-(4-Methylbenzyl)-1-butanamine | C12H19N

N-(4-Methylbenzyl)-1-butanamine

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID427559

More details:

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

Benzenemethanamine, N-butyl-4-methyl- [ACD/Index Name]
N-(4-Methylbenzyl)-1-butanamin [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-1-butanamine [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-1-butanamine [French] [ACD/IUPAC Name]
n-(4-methylbenzyl)butan-1-amine
(4-????????????)??????-1-???
(4-甲基苄基)丁基-1-胺 [Chinese]
16183-21-4 [RN]
butyl[(4-methylphenyl)methyl]amine
MFCD01924417 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS110560 [DBID]
AIDS-110560 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 253.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 103.0±10.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.38
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.84
    Polar Surface Area: 12 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 196.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0098  (Modified Grain method)
    Subcooled liquid VP: 0.0139 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):  531.3
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.303E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -3.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9801
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0553  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.2878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0668
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4369 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5477
      Log Koc:  3.739 

 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 = 2.038 (BCF = 109.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        226  hours   (9.417 days)
    Half-Life from Model Lake :       2577  hours   (107.4 days)

 Removal In Wastewater Treatment:
    Total removal:              14.63  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.26  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           2.81         1000       
   Water     24.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  1.22            3.24e+003    0          
     Persistence Time: 464 hr

    Click to predict properties on the Chemicalize site


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