ChemSpider 2D Image | 3-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-one | C18H16O7

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

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID2213686

More details:

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

1(3H)-Isobenzofuranone, 3-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy- [ACD/Index Name]
3-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-[2-(3,4-Dihydroxyphényl)-2-oxoéthyl]-6,7-diméthoxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-[2-(3,4-Dihydroxy-phenyl)-2-oxo-ethyl]-6,7-dimethoxy-3H-isobenzofuran-1-one
3-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-one

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

A3378/0143326 [DBID]
MLS000531412 [DBID]
SMR000136390 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 241.5±25.0 °C
Index of Refraction: 1.619
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.12
ACD/KOC (pH 5.5): 339.16
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 16.33
ACD/KOC (pH 7.4): 229.56
Polar Surface Area: 102 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 247.9±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-013  (Modified Grain method)
    Subcooled liquid VP: 8.92E-011 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):  6994
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2186.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -17.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2601
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7497
   Biowin6 (MITI Non-Linear Model):   0.6940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5563
 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):  1.19E-008 Pa (8.92E-011 mm Hg)
  Log Koa (Koawin est  ): 18.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  3.22E+005 
   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 =  71.6926 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1373
      Log Koc:  3.138 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+016  hours   (5.313E+014 days)
    Half-Life from Model Lake : 1.391E+017  hours   (5.796E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.7e-008        3.58         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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