ChemSpider 2D Image | 3-[(E)-2-(5-Hydroxy-3-methoxy-2,4-cyclohexadien-1-yl)vinyl]-2,6-dimethoxyphenol | C17H20O5

3-[(E)-2-(5-Hydroxy-3-methoxy-2,4-cyclohexadien-1-yl)vinyl]-2,6-dimethoxyphenol

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID4944274
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(E)-2-(5-Hydroxy-3-methoxy-2,4-cyclohexadien-1-yl)vinyl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
3-[(E)-2-(5-Hydroxy-3-methoxy-2,4-cyclohexadien-1-yl)vinyl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
3-[(E)-2-(5-Hydroxy-3-méthoxy-2,4-cyclohexadién-1-yl)vinyl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 3-[(E)-2-(5-hydroxy-3-methoxy-2,4-cyclohexadien-1-yl)ethenyl]-2,6-dimethoxy- [ACD/Index Name]
(E)-3-(2-(5-Hydroxy-3-methoxycyclohexa-2,4-dien-1-yl)vinyl)-2,6-dimethoxyphenol
2',3-Dihydroxy-3',4',5-trimethoxydihydrostilbene
3,3'-Dihydroxy-2',4',5-trimethoxydihydrostilbene
3-[(E)-2-(5-HYDROXY-3-METHOXY-1-CYCLOHEXA-2,4-DIENYL)VINYL]-2,6-DIME THOXY-PHENOL
91865-42-8 [RN]
Cannabistilbene II

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.25
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 194.32
Polar Surface Area: 68 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 244.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  54.86
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.8558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.1532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3441
 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):  1E-006 Pa (7.53E-009 mm Hg)
  Log Koa (Koawin est  ): 14.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99 
       Octanol/air (Koa) model:  64.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 554.2009 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 561.8008 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   13.896 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   13.708 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   177.937485 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   184.762482 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.274 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.932 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.7
      Log Koc:  2.181 

 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 = 1.396 (BCF = 24.88)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+010  hours   (8.739E+008 days)
    Half-Life from Model Lake : 2.288E+011  hours   (9.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.6e-005        0.116        1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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