ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-propyl-3,3a-dihydro-1-benzofuran-6(2H)-one | C21H26O5

2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-propyl-3,3a-dihydro-1-benzofuran-6(2H)-one

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID3685330

More details:

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

2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-propyl-3,3a-dihydro-1-benzofuran-6(2H)-on [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-3a-methoxy-3-methyl-5-propyl-3,3a-dihydro-1-benzofuran-6(2H)-one [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-3a-méthoxy-3-méthyl-5-propyl-3,3a-dihydro-1-benzofuran-6(2H)-one [French] [ACD/IUPAC Name]
6(2H)-Benzofuranone, 2-(3,4-dimethoxyphenyl)-3,3a-dihydro-3a-methoxy-3-methyl-5-propyl- [ACD/Index Name]
57625-35-1 [RN]
5-Propyl-2-(3,4-dimethoxyphenyl)-3a,α-methoxy-3-methyl-2,3,3a,6-tetrahydro-6-oxobenzofuran
Dihydrokadsurenone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 214.5±28.8 °C
Index of Refraction: 1.556
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.67
ACD/KOC (pH 5.5): 1331.87
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.67
ACD/KOC (pH 7.4): 1331.87
Polar Surface Area: 54 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 306.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  29.38
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8738 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 :   7.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0311
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0389  (months      )
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3652
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7552
 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):  9.84E-005 Pa (7.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8669 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 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): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.2
      Log Koc:  2.207 

 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 = 1.349 (BCF = 22.36)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+008  hours   (6.233E+006 days)
    Half-Life from Model Lake : 1.632E+009  hours   (6.8E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000101        1.68         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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