ChemSpider 2D Image | 2-Allyl-4-[(1E)-1-(3,4-dimethoxyphenyl)-1-propen-2-yl]-4,5-dimethoxy-2,5-cyclohexadien-1-one | C22H26O5

2-Allyl-4-[(1E)-1-(3,4-dimethoxyphenyl)-1-propen-2-yl]-4,5-dimethoxy-2,5-cyclohexadien-1-one

  • Molecular FormulaC22H26O5
  • Average mass370.439 Da
  • Monoisotopic mass370.178009 Da
  • ChemSpider ID4474642

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Cyclohexadien-1-one, 4-[(E)-2-(3,4-dimethoxyphenyl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)- [ACD/Index Name]
2-Allyl-4-[(1E)-1-(3,4-dimethoxyphenyl)-1-propen-2-yl]-4,5-dimethoxy-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2-Allyl-4-[(1E)-1-(3,4-dimethoxyphenyl)-1-propen-2-yl]-4,5-dimethoxy-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2-Allyl-4-[(1E)-1-(3,4-diméthoxyphényl)-1-propén-2-yl]-4,5-diméthoxy-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
125292-97-9 [RN]
MFCD28009412
Wallichinine
Wallichinine D

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 526.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 228.6±30.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 104.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.42
    ACD/KOC (pH 5.5): 1996.79
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.42
    ACD/KOC (pH 7.4): 1996.79
    Polar Surface Area: 54 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 328.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-009  (Modified Grain method)
    Subcooled liquid VP: 4.2E-007 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):  5.175
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -9.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0368
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0123  (months      )
   Biowin4 (Primary Survey Model) :   3.2724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1478
 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):  5.6E-005 Pa (4.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0309 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.862499 E-17 cm3/molecule-sec
      Half-Life =     0.068 Days (at 7E11 mol/cm3)
      Half-Life =      1.631 Hrs
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.2
      Log Koc:  2.446 

 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 = 1.963 (BCF = 91.92)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+008  hours   (5.79E+006 days)
    Half-Life from Model Lake : 1.516E+009  hours   (6.316E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00014         0.708        1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.724           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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