ChemSpider 2D Image | 4,4'-Cyclohexane-1,1-diylbis(2-methylaniline) | C20H26N2

4,4'-Cyclohexane-1,1-diylbis(2-methylaniline)

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID73025

More details:

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

229-236-4 [EINECS]
4,4'-(1,1-Cyclohexandiyl)bis(2-methylanilin) [German] [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2-methylaniline) [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2-méthylaniline) [French] [ACD/IUPAC Name]
4,4'-Cyclohexane-1,1-diylbis(2-methylaniline) [ACD/IUPAC Name]
4-[1-(4-Amino-3-methylphenyl)cyclohexyl]-2-methylphenylamine
6442-08-6 [RN]
Benzenamine, 4,4'-cyclohexylidenebis[2-methyl- [ACD/Index Name]
L6TJ AR DZ C1& AR DZ C1 [WLN]
MFCD00035859 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02168207 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 281.1±28.2 °C
Index of Refraction: 1.617
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 826.17
ACD/KOC (pH 5.5): 3761.59
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1274.47
ACD/KOC (pH 7.4): 5802.70
Polar Surface Area: 52 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 270.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.62E-007 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):  0.4564
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0653
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9168  (months      )
   Biowin4 (Primary Survey Model) :   2.9157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9700
 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):  7.49E-005 Pa (5.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  7.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3372 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.777E+005
      Log Koc:  5.444 

 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 = 3.323 (BCF = 2105)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.554E+006  hours   (3.147E+005 days)
    Half-Life from Model Lake :  8.24E+007  hours   (3.434E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00133         1.24         1000       
   Water     5.37            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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