ChemSpider 2D Image | 2-Butyryl-3-[(3,4-dimethylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one | C20H27NO2

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

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID689386

More details:

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

2-Butyryl-3-[(3,4-dimethylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Butyryl-3-[(3,4-dimethylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Butyryl-3-[(3,4-diméthylphényl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Butyryl-3-[(3,4-dimethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
2-Cyclohexen-1-one, 3-[(3,4-dimethylphenyl)amino]-5,5-dimethyl-2-(1-oxobutyl)- [ACD/Index Name]
2-butanoyl-3-(3,4-dimethylanilino)-5,5-dimethylcyclohex-2-en-1-one
2-butanoyl-3-[(3,4-dimethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
372180-78-4 [RN]

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

BIM-0014218.P001 [DBID]
CBMicro_014216 [DBID]
ZINC00287287 [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: 454.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 141.9±28.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 881.03
    ACD/KOC (pH 5.5): 4462.99
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 881.04
    ACD/KOC (pH 7.4): 4463.02
    Polar Surface Area: 46 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 292.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  1.314
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92232 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 :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3036
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9648  (months      )
   Biowin4 (Primary Survey Model) :   2.9522  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1721
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0163
 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):  0.000277 Pa (2.08E-006 mm Hg)
  Log Koa (Koawin est  ): 14.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  47.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.281 
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2634 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 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): 0.372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.6
      Log Koc:  2.933 

 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 = 2.809 (BCF = 644)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.273E+008  hours   (9.471E+006 days)
    Half-Life from Model Lake :  2.48E+009  hours   (1.033E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.99e-005       1.23         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.56            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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