ChemSpider 2D Image | 6-Acetyl-5-phenyl-3-styryl-cyclohex-2-enone | C22H20O2

6-Acetyl-5-phenyl-3-styryl-cyclohex-2-enone

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID4651026

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyclohexen-1-one, 6-acetyl-5-phenyl-3-[(E)-2-phenylethenyl]- [ACD/Index Name]
6-Acetyl-5-phenyl-3-[(E)-2-phenylvinyl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
6-Acetyl-5-phenyl-3-[(E)-2-phenylvinyl]-2-cyclohexen-1-one [ACD/IUPAC Name]
6-Acétyl-5-phényl-3-[(E)-2-phénylvinyl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
6-Acetyl-5-phenyl-3-[(E)-2-phenylvinyl]cyclohex-2-en-1-one
6-acetyl-5-phenyl-3-styrylcyclohex-2-en-1-one
6-Acetyl-5-phenyl-3-styryl-cyclohex-2-enone
41186-21-4 [RN]
6-acetyl-5-phenyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one

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

BAS 00127552 [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: 500.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 184.9±27.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 516.17
    ACD/KOC (pH 5.5): 3043.58
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 505.23
    ACD/KOC (pH 7.4): 2979.08
    Polar Surface Area: 34 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 267.8±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-008  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  0.1693
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20435 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 :   7.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.8563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1299
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9277
 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):  7.35E-005 Pa (5.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.3583 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 3.596 (BCF = 3942)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+007  hours   (5.896E+005 days)
    Half-Life from Model Lake : 1.544E+008  hours   (6.432E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.000907        0.33         1000       
   Water     5.22            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  38.7            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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