ChemSpider 2D Image | N-Cyclohexylaniline | C12H17N

N-Cyclohexylaniline

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID67145

More details:

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

1821-36-9 [RN]
217-344-4 [EINECS]
Benzenamine, N-cyclohexyl- [ACD/Index Name]
L6TJ AMR [WLN]
N-Cyclohexylanilin [German] [ACD/IUPAC Name]
N-Cyclohexylaniline [ACD/IUPAC Name]
N-Cyclohexylaniline [French] [ACD/IUPAC Name]
N-Cyclohexylbenzenamine
[1821-36-9] [RN]
74567 [PubChem CID]
More...

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

2209864 [Beilstein] [DBID]
29347_FLUKA [DBID]
Maybridge3_006295 [DBID]
NSC 27510 [DBID]
NSC27510 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 292.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 135.5±14.2 °C
Index of Refraction: 1.578
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 152.84
ACD/KOC (pH 5.5): 1061.22
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.26
ACD/KOC (pH 7.4): 1994.54
Polar Surface Area: 12 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 171.4±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00563  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16 deg C
    BP  (exp database):  279 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.49
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -3.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5584
   Biowin2 (Non-Linear Model)     :   0.6015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2613
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 7.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  6.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.000491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0189 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 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    :  284.3
      Log Koc:  2.454 

 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 = 2.298 (BCF = 198.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      103.3  hours   (4.306 days)
    Half-Life from Model Lake :       1238  hours   (51.6 days)

 Removal In Wastewater Treatment:
    Total removal:              25.58  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.98  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           3.33         1000       
   Water     16.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.07            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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