ChemSpider 2D Image | 2-(4-Hexylphenyl)ethanamine | C14H23N

2-(4-Hexylphenyl)ethanamine

  • Molecular FormulaC14H23N
  • Average mass205.339 Da
  • Monoisotopic mass205.183044 Da
  • ChemSpider ID369651

More details:

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

2-(4-Hexylphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Hexylphenyl)ethanamine [ACD/IUPAC Name]
2-(4-Hexylphényl)éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 4-hexyl- [ACD/Index Name]

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

NCIOpen2_005791 [DBID]
NSC93693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 307.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 144.5±6.9 °C
Index of Refraction: 1.512
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.45
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 16.51
Polar Surface Area: 26 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  82.17
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   1.20E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.2161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1207
 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):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 8.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4397 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.598E+004
      Log Koc:  4.415 

 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 = 1.642 (BCF = 43.88)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      700.6  hours   (29.19 days)
    Half-Life from Model Lake :       7763  hours   (323.5 days)

 Removal In Wastewater Treatment:
    Total removal:              47.45  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.499           5.65         1000       
   Water     22.6            360          1000       
   Soil      70.9            720          1000       
   Sediment  6.06            3.24e+003    0          
     Persistence Time: 495 hr

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