ChemSpider 2D Image | 4-(Dimethylamino)-4-(4-methylphenyl)cyclohexanone | C15H21NO

4-(Dimethylamino)-4-(4-methylphenyl)cyclohexanone

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID15036994

More details:






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

4-(Dimethylamino)-4-(4-methylphenyl)cyclohexanon [German] [ACD/IUPAC Name]
4-(Dimethylamino)-4-(4-methylphenyl)cyclohexanone [ACD/IUPAC Name]
4-(Diméthylamino)-4-(4-méthylphényl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-(dimethylamino)-4-(4-methylphenyl)- [ACD/Index Name]
[65619-06-9]
4-(dimethylamino)-4-(4-methylphenyl)cyclohexan-1-one
4-(DIMETHYLAMINO)-4-(PARA-TOLYL)CYCLOHEXANONE
4-(dimethylamino)-4-(p-tolyl)cyclohexan-1-one
4-(Dimethylamino)-4-(p-tolyl)cyclohexanone
4-(P-Tolyl)-4-dimethylaminocyclohexanone
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14509]
    • Safety:

      20/21/22 Novochemy [NC-14509]
      20/21/36/37/39 Novochemy [NC-14509]
      GHS07; GHS09 Novochemy [NC-14509]
      H332; H403 Novochemy [NC-14509]
      P301+P310; P337+P313 Novochemy [NC-14509]
      R52/53 Novochemy [NC-14509]
      Warning Novochemy [NC-14509]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 351.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 125.9±17.3 °C
Index of Refraction: 1.545
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 40.77
Polar Surface Area: 20 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 222.6±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  2342
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2221.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3097
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1237  (months      )
   Biowin4 (Primary Survey Model) :   2.9818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.1205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3576
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 9.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.000802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.0603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4562 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1905
      Log Koc:  3.280 

 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 = 1.207 (BCF = 16.09)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.94E+005  hours   (1.642E+004 days)
    Half-Life from Model Lake : 4.299E+006  hours   (1.791E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0117          3            1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

Click to predict properties on the Chemicalize site