ChemSpider 2D Image | Dihydrokanakugiol | C19H22O6

Dihydrokanakugiol

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID164658

More details:

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

1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2-Hydroxy-3,4,5,6-tétraméthoxyphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
117842-21-4 [RN]
1-Propanone, 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl- [ACD/Index Name]
Dihydrokanakugiol [Wiki]
(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-Ethyl-5a,5b,8,8,9,11a,13b-heptamethylicosahydro-1H-cyclopenta[a]chrysene [ACD/IUPAC Name]
1-(2-HYDROXY-3,4,5,6-TETRAMETHOXYPHENYL)-3-PHENYLPROPAN-1-ONE
13794-63-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 179.6±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 94.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.09
ACD/KOC (pH 5.5): 2171.96
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 203.49
ACD/KOC (pH 7.4): 1367.98
Polar Surface Area: 74 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 292.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.09E-008 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):  6.614
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4157
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.5304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5639
 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):  6.79E-006 Pa (5.09E-008 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9626 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.265E+004
      Log Koc:  4.514 

 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 = 1.159 (BCF = 14.42)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.448E+008  hours   (2.687E+007 days)
    Half-Life from Model Lake : 7.034E+009  hours   (2.931E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000189        1.23         1000       
   Water     9.21            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.813           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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