ChemSpider 2D Image | (2E,6E)-2,6-Bis(4-hydroxybenzylidene)cyclohexanone | C20H18O3

(2E,6E)-2,6-Bis(4-hydroxybenzylidene)cyclohexanone

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID1468601

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-2,6-Bis(4-hydroxybenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(4-hydroxybenzylidene)cyclohexanone [ACD/IUPAC Name]
(2E,6E)-2,6-Bis(4-hydroxybenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,6-bis[(4-hydroxyphenyl)methylene]-, (2E,6E)- [ACD/Index Name]
(2E,6E)-2,6-bis[(4-hydroxyphenyl)methylidene]cyclohexan-1-one
2,6-bis[(4-hydroxyphenyl)methylene]cyclohexan-1-one
247051-33-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL482409/

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

NSC622203 [DBID]
ZINC04603546 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 555.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.0±26.6 °C
    Index of Refraction: 1.719
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 962.54
    ACD/KOC (pH 5.5): 4754.50
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 946.98
    ACD/KOC (pH 7.4): 4677.68
    Polar Surface Area: 58 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 235.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  5.749
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8401
   Biowin2 (Non-Linear Model)     :   0.5056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6649
 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):  3.52E-007 Pa (2.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52 
       Octanol/air (Koa) model:  4.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4864 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 2.791 (BCF = 618.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+012  hours   (9.93E+010 days)
    Half-Life from Model Lake :   2.6E+013  hours   (1.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       1.32e-006       0.672        1000       
   Water     9.93            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 2e+003 hr

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