ChemSpider 2D Image | 4-Cyclohexylaniline | C12H17N

4-Cyclohexylaniline

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID72918

More details:

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

228-918-9 [EINECS]
4-Cyclohexylanilin [German] [ACD/IUPAC Name]
4-Cyclohexylaniline [ACD/IUPAC Name]
4-Cyclohexylaniline [French] [ACD/IUPAC Name]
4-Cyclohexylbenzenamine
6373-50-8 [RN]
Aniline, p-cyclohexyl-
Benzenamine, 4-cyclohexyl- [ACD/Index Name]
L6TJ AR DZ [WLN]
(4-Cyclohexylphenyl)amine
More...

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

2965799 [Beilstein] [DBID]
MFCD00001454 [DBID] [MDL number]
AIDS018983 [DBID]
AIDS-018983 [DBID]
CCRIS 4693 [DBID]
ZINC01231960 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      52-56 °C Alfa Aesar
      53 °C Jean-Claude Bradley Open Melting Point Dataset 14239
      54.5 °C Jean-Claude Bradley Open Melting Point Dataset 24160
      54 °C Jean-Claude Bradley Open Melting Point Dataset 5034
      52-56 °C Alfa Aesar L03184
      53-56 °C Parchem – fine & specialty chemicals 34518

    • Experimental Boiling Point:

      166 deg C / 13 mm (331.3511 °C / 760 mmHg) Alfa Aesar
      166 °C / 13 mm (331.3511 °C / 760 mmHg) Alfa Aesar L03184
      166 °C Parchem – fine & specialty chemicals 34518
      166 °C / 13 mm (331.3511 °C / 760 mmHg) Oakwood 064753

    • Experimental Density:

      1.013 g/mL Parchem – fine & specialty chemicals 34518
  • Miscellaneous

    • Safety:

      21/22 Alfa Aesar L03184
      36/37 Alfa Aesar L03184
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L03184
      H302-H312 Alfa Aesar L03184
      P280h Alfa Aesar L03184
      Warning Alfa Aesar L03184
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar L03184
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 129.9±9.9 °C
Index of Refraction: 1.565
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 153.27
ACD/KOC (pH 5.5): 1188.66
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.18
ACD/KOC (pH 7.4): 1521.39
Polar Surface Area: 26 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 172.9±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) =  3.89
    Log Kow (Exper. database match) =  3.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    MP  (exp database):  53-56 deg C
    BP  (exp database):  166 @ 13 mm Hg deg C
    Subcooled liquid VP: 0.00215 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):  44.32
       log Kow used: 3.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-006  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (exp database)
  Log Kaw used:  -3.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4850
   Biowin2 (Non-Linear Model)     :   0.3079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.1376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5049
 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):  0.287 Pa (0.00215 mm Hg)
  Log Koa (Koawin est  ): 7.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  7.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000378 
       Mackay model           :  0.000837 
       Octanol/air (Koa) model:  0.000561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5391 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 2.111 (BCF = 129)
       log Kow used: 3.65 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      479.8  hours   (19.99 days)
    Half-Life from Model Lake :       5346  hours   (222.7 days)

 Removal In Wastewater Treatment:
    Total removal:              16.99  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0817          1.84         1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement