ChemSpider 2D Image | 3-[(4-Anilinophenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one | C20H22N2O

3-[(4-Anilinophenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID783259

More details:

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

2-Cyclohexen-1-one, 5,5-dimethyl-3-[[4-(phenylamino)phenyl]amino]- [ACD/Index Name]
3-[(4-Anilinophenyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(4-Anilinophenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(4-Anilinophényl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
135566-66-4 [RN]
5,5-DIMETHYL-3-((4-(PHENYLAMINO)PHENYL)AMINO)CYCLOHEX-2-EN-1-ONE
5,5-dimethyl-3-{[4-(phenylamino)phenyl]amino}cyclohex-2-en-1-one
MFCD01859642 [MDL number]
MS-8036

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

ZINC00472511 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 157.6±28.9 °C
Index of Refraction: 1.643
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.17
ACD/KOC (pH 5.5): 1555.89
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.27
ACD/KOC (pH 7.4): 1556.67
Polar Surface Area: 41 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 263.6±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):  439.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  8.336
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0852
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0396  (months      )
   Biowin4 (Primary Survey Model) :   3.0181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2090
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5591
 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):  0.000122 Pa (9.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2710 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.106E+004
      Log Koc:  4.323 

 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 = 2.123 (BCF = 132.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+009  hours   (4.371E+007 days)
    Half-Life from Model Lake : 1.144E+010  hours   (4.768E+008 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       1.02e-005       0.988        1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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