ChemSpider 2D Image | MFCD00156638 | C22H22O

MFCD00156638

  • Molecular FormulaC22H22O
  • Average mass302.409 Da
  • Monoisotopic mass302.167053 Da
  • ChemSpider ID11734811

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6E)-2,6-Bis(4-methylbenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2Z,6E)-2,6-Bis(4-methylbenzylidene)cyclohexanone [ACD/IUPAC Name]
(2Z,6E)-2,6-Bis(4-méthylbenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
18989-35-0 [RN]
2,6-Bis-(4-methyl-benzylidene)-cyclohexanone
2,6-bis(p-methylbenzylidene)cyclohexan-1-one
Cyclohexanone, 2,6-bis[(4-methylphenyl)methylene]-, (2Z,6E)- [ACD/Index Name]
MFCD00156638
(2E,6Z)-2,6-bis[(4-methylphenyl)methylidene]cyclohexan-1-one
2,6-BIS(4-METHYLBENZYLIDENE)-1-CYCLOHEXANONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 495.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 217.5±23.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.93
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 15257.68
    ACD/KOC (pH 5.5): 34365.96
    ACD/LogD (pH 7.4): 5.81
    ACD/BCF (pH 7.4): 15257.68
    ACD/KOC (pH 7.4): 34365.96
    Polar Surface Area: 17 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 271.1±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.02804
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079431 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 :   4.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -5.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.3579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2521  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1504
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5699
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3840 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.929E+005
      Log Koc:  5.285 

 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 = 4.374 (BCF = 2.365e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+004  hours   (876.6 days)
    Half-Life from Model Lake : 2.297E+005  hours   (9569 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0121          0.78         1000       
   Water     2.51            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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