ChemSpider 2D Image | eupomatenoid 5 | C19H18O3

eupomatenoid 5

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID4947746

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methoxy-4-{3-methyl-5-[(1E)-1-propen-1-yl]-1-benzofuran-2-yl}phenol [ACD/IUPAC Name]
2-Methoxy-4-{3-methyl-5-[(1E)-1-propen-1-yl]-1-benzofuran-2-yl}phenol [German] [ACD/IUPAC Name]
2-Méthoxy-4-{3-méthyl-5-[(1E)-1-propén-1-yl]-1-benzofuran-2-yl}phénol [French] [ACD/IUPAC Name]
2-Methoxy-4-{3-methyl-5-[(1E)-prop-1-en-1-yl]-1-benzofuran-2-yl}phenol
41744-28-9 [RN]
eupomatenoid 5
Phenol, 2-methoxy-4-[3-methyl-5-[(1E)-1-propen-1-yl]-2-benzofuranyl]- [ACD/Index Name]
phenol, 2-methoxy-4-[3-methyl-5-[(1E)-1-propenyl]-2-benzofuranyl]-
2-(4'-Hydroxy-3'-methoxyphenyl)-3-methyl-5(E)-propenylbenzofuran
Eupomatenoid-5
More...

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

AIDS210820 [DBID]
AIDS-210820 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 218.8±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2694.37
ACD/KOC (pH 5.5): 9933.51
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2671.42
ACD/KOC (pH 7.4): 9848.90
Polar Surface Area: 43 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 251.3±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.2613
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1999
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1557
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  8.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.2472 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.8472 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.798 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): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.314E+005
      Log Koc:  5.635 

 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 = 3.542 (BCF = 3484)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.566E+006  hours   (1.902E+005 days)
    Half-Life from Model Lake : 4.981E+007  hours   (2.075E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0079          1.18         1000       
   Water     5.88            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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