ChemSpider 2D Image | 2,6-bis((3,4-dihydroxyphenyl)methylene)cyclohexanone | C20H18O5

2,6-bis((3,4-dihydroxyphenyl)methylene)cyclohexanone

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID4943198

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6E)-2,6-Bis(3,4-dihydroxybenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2Z,6E)-2,6-Bis(3,4-dihydroxybenzylidene)cyclohexanone [ACD/IUPAC Name]
(2Z,6E)-2,6-Bis(3,4-dihydroxybenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
2,6-Bis((3,4-dihydroxyphenyl)methylene)cyclohexan-1-one
2,6-bis((3,4-dihydroxyphenyl)methylene)cyclohexanone
Cyclohexanone, 2,6-bis((3,4-dihydroxyphenyl)methylene)-
Cyclohexanone, 2,6-bis[(3,4-dihydroxyphenyl)methylene]-, (2Z,6E)- [ACD/Index Name]
142381-66-6 [RN]
BDHPC
Cyclohexanone,2,6-bis[(3,4-dihydroxyphenyl)methylene]-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 653.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 363.2±28.0 °C
Index of Refraction: 1.771
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.97
ACD/KOC (pH 5.5): 1790.31
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 235.12
ACD/KOC (pH 7.4): 1711.36
Polar Surface Area: 98 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 232.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-011 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):  24.55
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4097 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 :   4.66E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -21.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0565
   Biowin2 (Non-Linear Model)     :   0.7998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3126
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 25.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  4.79E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2417 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.273E+005
      Log Koc:  5.722 

 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 = 2.052 (BCF = 112.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+020  hours   (9.63E+018 days)
    Half-Life from Model Lake : 2.521E+021  hours   (1.05E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       2.04e-012       0.707        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement