ChemSpider 2D Image | Megaphone | C22H30O6

Megaphone

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID391211
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4R,6R)-6-Allyl-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-4-methoxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(4R,6R)-6-Allyl-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)-2-propanyl]-4-methoxy-2-cyclohexen-1-one [ACD/IUPAC Name]
(4R,6R)-6-Allyl-6-[(1R,2S)-1-hydroxy-1-(3,4,5-triméthoxyphényl)-2-propanyl]-4-méthoxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-6-(2-propen-1-yl)-, (4R,6R)- [ACD/Index Name]
6-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one
Megafon [Serbian]
Megafon [Croatian]
Megaphone [Wiki]
مگافون [Persian]
64332-37-2 [RN]

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

C10690 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 520.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 173.6±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.54
ACD/KOC (pH 5.5): 439.32
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.54
ACD/KOC (pH 7.4): 439.31
Polar Surface Area: 74 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 341.0±5.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  59.93
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -13.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.4307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0786  (months      )
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5547
   Biowin6 (MITI Non-Linear Model):   0.1869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6242
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  4.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.0224 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.989 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.9
      Log Koc:  2.418 

 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 = 0.703 (BCF = 5.05)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+012  hours   (6.896E+010 days)
    Half-Life from Model Lake : 1.806E+013  hours   (7.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       4.2e-006        0.749        1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr




                    

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