ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide | C22H29NO5

N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide

  • Molecular FormulaC22H29NO5
  • Average mass387.469 Da
  • Monoisotopic mass387.204559 Da
  • ChemSpider ID4053160

More details:

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

2-Benzofurancarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7-tetrahydro-4-hydroxy-3,6,6-trimethyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-4-hydroxy-3,6,6-triméthyl-4,5,6,7-tétrahydro-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
864818-90-6 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl](4-hydroxy-3,6,6-trimethyl(4,5,6,7-tetrahydrobenzo[2,1-d]furan-2-yl))carboxamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 490.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 250.4±28.7 °C
    Index of Refraction: 1.550
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.11
    ACD/KOC (pH 5.5): 1621.34
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.11
    ACD/KOC (pH 7.4): 1621.34
    Polar Surface Area: 81 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 336.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-014  (Modified Grain method)
    Subcooled liquid VP: 6.67E-012 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):  5.703
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7192
   Biowin2 (Non-Linear Model)     :   0.7750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0368  (months      )
   Biowin4 (Primary Survey Model) :   3.5461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8150
 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):  8.89E-010 Pa (6.67E-012 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.9884 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.2
      Log Koc:  2.487 

 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 = 1.831 (BCF = 67.79)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.622E+011  hours   (2.342E+010 days)
    Half-Life from Model Lake : 6.133E+012  hours   (2.555E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00193         0.928        1000       
   Water     10              1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.509           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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