ChemSpider 2D Image | 2-(a-Anilinobenzyl)-1-cyclohexanone | C19H21NO

2-(a-Anilinobenzyl)-1-cyclohexanone

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID242792

More details:

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

2-(a-Anilinobenzyl)-1-cyclohexanone
2-[Anilino(phenyl)methyl]cyclohexanon [German] [ACD/IUPAC Name]
2-[Anilino(phenyl)methyl]cyclohexanone [ACD/IUPAC Name]
2-[Anilino(phényl)méthyl]cyclohexanone [French] [ACD/IUPAC Name]
2-[Phenyl(phenylamino)methyl]cyclohexanon
Cyclohexanone, 2-(α-anilinobenzyl)-
Cyclohexanone, 2-[phenyl(phenylamino)methyl]- [ACD/Index Name]
[737-47-3] [RN]
2-(phenyl(phenylamino)methyl)cyclohexan-1-one
2-(Phenyl(phenylamino)methyl)cyclohexanone
More...

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

CCRIS 4693 [DBID]
NSC123043 [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: 440.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 154.0±21.4 °C
Index of Refraction: 1.618
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.66
ACD/KOC (pH 5.5): 2425.86
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.49
ACD/KOC (pH 7.4): 2437.65
Polar Surface Area: 29 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 245.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-007  (Modified Grain method)
    Subcooled liquid VP: 6.47E-006 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):  11.89
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0048
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7591
 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):  0.000863 Pa (6.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  0.0904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0844 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9424
      Log Koc:  3.974 

 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 = 2.125 (BCF = 133.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.147E+006  hours   (1.311E+005 days)
    Half-Life from Model Lake : 3.433E+007  hours   (1.43E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00255         1.96         1000       
   Water     11.6            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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