ChemSpider 2D Image | N-Benzyl-1-hexanamine | C13H21N

N-Benzyl-1-hexanamine

  • Molecular FormulaC13H21N
  • Average mass191.313 Da
  • Monoisotopic mass191.167404 Da
  • ChemSpider ID425629

More details:

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

25468-44-4 [RN]
Benzenemethanamine, N-hexyl- [ACD/Index Name]
N-Benzyl-1-hexanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-hexanamine [ACD/IUPAC Name]
N-Benzyl-1-hexanamine [French] [ACD/IUPAC Name]
n-benzylhexan-1-amine
N-Hexylbenzenemethanamine
BENZYL(HEXYL)AMINE
Benzylamine der
benzylhexylamino
More...

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

AIDS107176 [DBID]
AIDS-107176 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 269.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 108.6±10.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 62.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.13
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 3.73
    ACD/KOC (pH 7.4): 18.09
    Polar Surface Area: 12 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 213.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00382  (Modified Grain method)
    Subcooled liquid VP: 0.0059 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):  192.7
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.990E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1212  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8890  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.3455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4797
 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):  0.787 Pa (0.0059 mm Hg)
  Log Koa (Koawin est  ): 7.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.000847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7705 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+004
      Log Koc:  4.061 

 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 = 2.373 (BCF = 236)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.6  hours   (6.15 days)
    Half-Life from Model Lake :       1726  hours   (71.92 days)

 Removal In Wastewater Treatment:
    Total removal:              29.79  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.26  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.275           2.77         1000       
   Water     23.6            360          1000       
   Soil      73.2            720          1000       
   Sediment  2.94            3.24e+003    0          
     Persistence Time: 472 hr

    Click to predict properties on the Chemicalize site


    Advertisement