ChemSpider 2D Image | 3-[(2-Amino-5-benzoylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one | C21H22N2O2

3-[(2-Amino-5-benzoylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID797702

More details:

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

2-Cyclohexen-1-one, 3-[(2-amino-5-benzoylphenyl)amino]-5,5-dimethyl- [ACD/Index Name]
3-[(2-Amino-5-benzoylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(2-Amino-5-benzoylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(2-Amino-5-benzoylphényl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-[(2-Amino-5-benzoylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
3-(2-amino-5-benzoylanilino)-5,5-dimethylcyclohex-2-en-1-one
3-(2-Amino-5-benzoyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone
3-{[2-amino-5-(phenylcarbonyl)phenyl]amino}-5,5-dimethylcyclohex-2-en-1-one
330833-96-0 [RN]

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

ZINC00497633 [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: 520.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.8±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.42
    ACD/KOC (pH 5.5): 1088.39
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.25
    ACD/KOC (pH 7.4): 1104.54
    Polar Surface Area: 72 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 278.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 3.82E-008 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):  15.55
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0787
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9552  (months      )
   Biowin4 (Primary Survey Model) :   2.9555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1828
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8555
 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):  5.09E-006 Pa (3.82E-008 mm Hg)
  Log Koa (Koawin est  ): 16.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.589 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8166 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3322
      Log Koc:  3.521 

 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 = 0.889 (BCF = 7.747)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+012  hours   (6.992E+010 days)
    Half-Life from Model Lake : 1.831E+013  hours   (7.628E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.05e-007       1.15         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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