ChemSpider 2D Image | 4,4'-(1,1-Cyclohexanediyl)bis(2,6-dimethylaniline) | C22H30N2

4,4'-(1,1-Cyclohexanediyl)bis(2,6-dimethylaniline)

  • Molecular FormulaC22H30N2
  • Average mass322.487 Da
  • Monoisotopic mass322.240906 Da
  • ChemSpider ID1162902

More details:

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

4,4'-(1,1-Cyclohexandiyl)bis(2,6-dimethylanilin) [German] [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2,6-dimethylaniline) [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2,6-diméthylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-cyclohexylidenebis[2,6-dimethyl- [ACD/Index Name]
1,1-BIS-(3,5-DIMETHYL-4-AMINO-PHENYL)-CYCLOHEXANE
1,1-bis(4'-amino-3',5'-dimethylphenyl)cyclohexane
1,1-bis(4-amino-3,5-dimethylphenyl)cyclohexane
22657-66-5 [RN]
4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylaniline

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

ChemDiv3_000263 [DBID]
EU-0033784 [DBID]
ZINC01257277 [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: 477.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 291.1±28.2 °C
    Index of Refraction: 1.604
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1059.91
    ACD/KOC (pH 5.5): 4648.02
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1457.02
    ACD/KOC (pH 7.4): 6389.44
    Polar Surface Area: 52 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 302.9±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.0363
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.548E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1613
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7051  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7381  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1977
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5227
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  77.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5383 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.59E+005
      Log Koc:  5.880 

 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 = 4.166 (BCF = 1.466e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.49E+006  hours   (2.704E+005 days)
    Half-Life from Model Lake :  7.08E+007  hours   (2.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00125         2.48         1000       
   Water     0.939           4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  43.6            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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