ChemSpider 2D Image | (2E,6E)-2,6-Bis(3,4,5-trimethoxybenzylidene)cyclohexanone | C26H30O7

(2E,6E)-2,6-Bis(3,4,5-trimethoxybenzylidene)cyclohexanone

  • Molecular FormulaC26H30O7
  • Average mass454.512 Da
  • Monoisotopic mass454.199158 Da
  • ChemSpider ID1372796

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-2,6-Bis(3,4,5-trimethoxybenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(3,4,5-trimethoxybenzylidene)cyclohexanone [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(3,4,5-triméthoxybenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,6-bis[(3,4,5-trimethoxyphenyl)methylene]-, (2E,6E)- [ACD/Index Name]
(2E,6E)-2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
2,6-Bis-(3,4,5-trimethoxy-benzylidene)-cyclohexanone
2,6-bis-(3,4,5-trimethoxyphenylmethylene)-cyclohexanone
2,6-bis[(3,4,5-trimethoxyphenyl)methylene]cyclohexan-1-one
2,6-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
312276-03-2 [RN]
More...

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

A1737/0073820 [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: 633.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 270.6±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 129.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1061.04
    ACD/KOC (pH 5.5): 5098.22
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1061.04
    ACD/KOC (pH 7.4): 5098.22
    Polar Surface Area: 72 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 382.5±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.1938
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014565 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 :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3294
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8235  (months      )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7559
   Biowin6 (MITI Non-Linear Model):   0.3864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1460
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  1.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.5183 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.574 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.881E+006
      Log Koc:  6.589 

 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 = 2.778 (BCF = 599.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.342E+011  hours   (3.059E+010 days)
    Half-Life from Model Lake :  8.01E+012  hours   (3.337E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       7.03e-006       0.49         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.9             1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement