ChemSpider 2D Image | (2,5-Dihydroxy-3,4,6-trimethoxyphenyl)[(1R,6R)-3-(4-methyl-3-penten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanone | C28H34O6

(2,5-Dihydroxy-3,4,6-trimethoxyphenyl)[(1R,6R)-3-(4-methyl-3-penten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanone

  • Molecular FormulaC28H34O6
  • Average mass466.566 Da
  • Monoisotopic mass466.235535 Da
  • ChemSpider ID8203115

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2,5-Dihydroxy-3,4,6-trimethoxyphenyl)[(1R,6R)-3-(4-methyl-3-penten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanon [German] [ACD/IUPAC Name]
(2,5-Dihydroxy-3,4,6-trimethoxyphenyl)[(1R,6R)-3-(4-methyl-3-penten-1-yl)-6-phenyl-3-cyclohexen-1-yl]methanone [ACD/IUPAC Name]
(2,5-Dihydroxy-3,4,6-triméthoxyphényl)[(1R,6R)-3-(4-méthyl-3-pentén-1-yl)-6-phényl-3-cyclohexén-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (2,5-dihydroxy-3,4,6-trimethoxyphenyl)[(1R,6R)-3-(4-methyl-3-penten-1-yl)-6-phenyl-3-cyclohexen-1-yl]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463138/
METHANONE,(2,5-DIHYDROXY-3,4,6-TRIMETHOXYPHENYL)[(1R,6R)-3-(4-METHYL-3-PENTEN-1-YL)-6-PHENYL-3-CYCLOHEXEN-1-YL]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 205.2±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94823.57
ACD/KOC (pH 5.5): 126888.47
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 67642.66
ACD/KOC (pH 7.4): 90516.25
Polar Surface Area: 85 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 404.8±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) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  0.001278
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066013 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-014  atm-m3/mole
   Group Method:   1.09E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -12.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3424
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3524
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1058
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  2.39E+006 
   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 = 395.4373 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.475 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  5.936E+006
      Log Koc:  6.773 

 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 = 3.835 (BCF = 6845)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.269E+010  hours   (2.196E+009 days)
    Half-Life from Model Lake : 5.748E+011  hours   (2.395E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00215         0.214        1000       
   Water     1.57            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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