ChemSpider 2D Image | 2-(Methylamino)-2-(2-methylphenyl)cyclohexanone | C14H19NO

2-(Methylamino)-2-(2-methylphenyl)cyclohexanone

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID3554058

More details:

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

2-(Methylamino)-2-(2-methylphenyl)cyclohexanon [German] [ACD/IUPAC Name]
2-(Methylamino)-2-(2-methylphenyl)cyclohexanone [ACD/IUPAC Name]
2-(Méthylamino)-2-(2-méthylphényl)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-(methylamino)-2-(2-methylphenyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 346.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 129.6±28.0 °C
Index of Refraction: 1.544
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.11
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 9.96
ACD/KOC (pH 7.4): 156.50
Polar Surface Area: 29 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 207.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000347 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):  943
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6487.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6755
   Biowin2 (Non-Linear Model)     :   0.3621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4339  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4379
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0259
 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):  0.0463 Pa (0.000347 mm Hg)
  Log Koa (Koawin est  ): 9.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-005 
       Octanol/air (Koa) model:  0.000314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.0245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7429 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1675
      Log Koc:  3.224 

 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 = 1.630 (BCF = 42.69)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.21E+004  hours   (1754 days)
    Half-Life from Model Lake : 4.594E+005  hours   (1.914E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0738          3.14         1000       
   Water     16.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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