ChemSpider 2D Image | eupomatenoid 6 | C18H16O2

eupomatenoid 6

  • Molecular FormulaC18H16O2
  • Average mass264.318 Da
  • Monoisotopic mass264.115021 Da
  • ChemSpider ID4865587

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Hydroxyphenyl)-3-methyl-5-(E)-propenylbenzofuran
4-{3-Methyl-5-[(1E)-1-propen-1-yl]-1-benzofuran-2-yl}phenol [German] [ACD/IUPAC Name]
4-{3-Methyl-5-[(1E)-1-propen-1-yl]-1-benzofuran-2-yl}phenol [ACD/IUPAC Name]
4-{3-Méthyl-5-[(1E)-1-propén-1-yl]-1-benzofuran-2-yl}phénol [French] [ACD/IUPAC Name]
4-{3-Methyl-5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol
41744-26-7 [RN]
eupomatenoid 6
Phenol, 4-(3-methyl-5-(1-propenyl)-2-benzofuranyl)-, (E)-
Phenol, 4-[3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]- [ACD/Index Name]
rataniaphenol II
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS040741 [DBID]
AIDS-040741 [DBID]
ZINC00338268 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan de rivative isolated from the roots of <ital>Krameria lappacea</ital>. ChEBI CHEBI:69255
      A member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2, a methyl group at position 3 and a prop-1-en-1-yl group at position 5. It is a lignan de rivative isolated from the roots of Krameria lappacea. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69255, CHEBI:69255

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 208.9±27.3 °C
Index of Refraction: 1.657
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4314.57
ACD/KOC (pH 5.5): 13914.48
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4274.08
ACD/KOC (pH 7.4): 13783.89
Polar Surface Area: 33 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 227.3±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  1.046
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.783E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -6.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7922
   Biowin2 (Non-Linear Model)     :   0.6772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3496
 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-005 Pa (5.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5083 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 158.1083 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.937E+005
      Log Koc:  5.774 

 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 = 3.677 (BCF = 4752)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+005  hours   (1.066E+004 days)
    Half-Life from Model Lake : 2.792E+006  hours   (1.163E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0171          1.2          1000       
   Water     5.4             900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  48              8.1e+003     0          
     Persistence Time: 2.35e+003 hr

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