ChemSpider 2D Image | 2-Butyryl-5,5-dimethyl-3-(methyl-phenyl-amino)-cyclohex-2-enone | C19H25NO2

2-Butyryl-5,5-dimethyl-3-(methyl-phenyl-amino)-cyclohex-2-enone

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID689373

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

2-Butyryl-5,5-dimethyl-3-(methyl-phenyl-amino)-cyclohex-2-enone
2-Butyryl-5,5-dimethyl-3-[methyl(phenyl)amino]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Butyryl-5,5-dimethyl-3-[methyl(phenyl)amino]-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Butyryl-5,5-diméthyl-3-[méthyl(phényl)amino]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 5,5-dimethyl-3-(methylphenylamino)-2-(1-oxobutyl)- [ACD/Index Name]
2-butanoyl-5,5-dimethyl-3-(N-methylanilino)cyclohex-2-en-1-one
2-butyryl-5,5-dimethyl-3-(methylanilino)-2-cyclohexen-1-one
331965-78-7 [RN]
AC1LG3M8
AKOS000605201
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37105083 [DBID]
BAS 00700969 [DBID]
ZINC00287261 [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: 422.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 168.5±21.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.19
    ACD/KOC (pH 5.5): 1066.05
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.19
    ACD/KOC (pH 7.4): 1066.06
    Polar Surface Area: 37 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 278.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  4.658
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7255 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 :   7.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3576
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0476  (months      )
   Biowin4 (Primary Survey Model) :   2.9348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1221
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1578 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.731 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): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.6
      Log Koc:  2.608 

 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 = 2.387 (BCF = 244)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+007  hours   (5.511E+005 days)
    Half-Life from Model Lake : 1.443E+008  hours   (6.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000403        3.03         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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