ChemSpider 2D Image | 5-O-methyl embelin | C18H28O4

5-O-methyl embelin

  • Molecular FormulaC18H28O4
  • Average mass308.413 Da
  • Monoisotopic mass308.198761 Da
  • ChemSpider ID149914

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl- [ACD/Index Name]
2-Hydroxy-5-methoxy-3-undecyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5-méthoxy-3-undécyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
56005-10-8 [RN]
5-O-methyl embelin
2-Hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone
2-Hydroxy-5-methoxy-3-undecyl-[1,4]benzoquinone
2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
More...

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

C10373 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from <ital>Lysimachia punctata</ital> and <ital >Embelia ribes</ital>, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. ChEBI CHEBI:65842
      A member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65842, CHEBI:65842

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

Density: 1.1±0.1 g/cm3
Boiling Point: 439.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±6.0 kJ/mol
Flash Point: 149.9±22.2 °C
Index of Refraction: 1.505
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 24.86
ACD/KOC (pH 5.5): 67.45
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 7.56
Polar Surface Area: 64 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 289.9±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  1.266
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.417E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -5.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.0604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9223  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6938
   Biowin6 (MITI Non-Linear Model):   0.6337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3627
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.52E-007 Pa (6.39E-009 mm Hg)
  Log Koa (Koawin est  ): 10.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52 
       Octanol/air (Koa) model:  0.00923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0527 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.850 (BCF = 70.8)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.88E+004  hours   (1617 days)
    Half-Life from Model Lake : 4.234E+005  hours   (1.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.291           4.22         1000       
   Water     19.9            360          1000       
   Soil      70.1            720          1000       
   Sediment  9.71            3.24e+003    0          
     Persistence Time: 560 hr

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