ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-one | C20H20O7

3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-one

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID4464839

More details:

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

1(3H)-Isobenzofuranone, 3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy- [ACD/Index Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)-2-oxoéthyl]-6,7-diméthoxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
3-[2-(3,4-Dimethoxy-phenyl)-2-oxo-ethyl]-6,7-dimethoxy-3H-isobenzofuran-1-one
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-one
861016-92-4 [RN]

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

A4045/0172529 [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: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 252.3±30.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.67
    ACD/KOC (pH 5.5): 528.03
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.67
    ACD/KOC (pH 7.4): 528.03
    Polar Surface Area: 80 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 299.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-008 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):  378
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2789
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9291
   Biowin6 (MITI Non-Linear Model):   0.8476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5917
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1133 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5127
      Log Koc:  3.710 

 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 = -0.567 (BCF = 0.2707)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.094E+010  hours   (1.706E+009 days)
    Half-Life from Model Lake : 4.466E+011  hours   (1.861E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.13e-005       3.72         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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