ChemSpider 2D Image | (6Z)-6-[(2E)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2,2,4-tris(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione | C30H36O4

(6Z)-6-[(2E)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2,2,4-tris(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione

  • Molecular FormulaC30H36O4
  • Average mass460.604 Da
  • Monoisotopic mass460.261353 Da
  • ChemSpider ID5020138

  • Double-bond stereo - Double-bond stereo

More details:

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(6Z)-6-[(2E)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propen-1-yliden]-2,2,4-tris(3-methyl-2-buten-1-yl)-4-cyclohexen-1,3-dion [German] [ACD/IUPAC Name]
(6Z)-6-[(2E)-1-Hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2,2,4-tris(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione [ACD/IUPAC Name]
(6Z)-6-[(2E)-1-Hydroxy-3-(4-hydroxyphényl)-2-propén-1-ylidène]-2,2,4-tris(3-méthyl-2-butén-1-yl)-4-cyclohexène-1,3-dione [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-dione, 6-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)-2-propen-1-ylidene]-2,2,4-tris(3-methyl-2-buten-1-yl)-, (6Z)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463750/
munchiwarin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 328.1±26.6 °C
Index of Refraction: 1.579
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 8121.11
ACD/KOC (pH 5.5): 11079.02
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 139.51
ACD/KOC (pH 7.4): 190.33
Polar Surface Area: 75 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 420.9±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) =  9.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-017  (Modified Grain method)
    Subcooled liquid VP: 3.42E-014 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):  8.715e-005
       log Kow used: 9.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00075235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.007E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.07  (KowWin est)
  Log Kaw used:  -13.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6325
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.1544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2908
 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):  4.56E-012 Pa (3.42E-014 mm Hg)
  Log Koa (Koawin est  ): 22.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+005 
       Octanol/air (Koa) model:  9.62E+009 
   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 = 545.5106 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 551.9705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.117 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   13.952 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   135.315002 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   136.364990 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.196 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.102 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.239E+005
      Log Koc:  5.093 

 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 = 1.974 (BCF = 94.21)
       log Kow used: 9.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+012  hours   (7.133E+010 days)
    Half-Life from Model Lake : 1.868E+013  hours   (7.782E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00142         0.142        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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