ChemSpider 2D Image | 6,7-Dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-one | C19H18O6

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

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID2139421

More details:






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

1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]- [ACD/Index Name]
6,7-Dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
6,7-Diméthoxy-3-[2-(4-méthoxyphényl)-2-oxoéthyl]-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
313648-83-8 [RN]
6,7-dimethoxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)isobenzofuran-1(3H)-one
6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
6,7-Dimethoxy-3-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one
6,7-dimethoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one
c19h18o6

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

A0709/0033086 [DBID]
EU-0000955 [DBID]
MLS000533224 [DBID]
SMR000140662 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 249.8±30.2 °C
Index of Refraction: 1.567
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.40
ACD/KOC (pH 5.5): 551.02
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.40
ACD/KOC (pH 7.4): 551.02
Polar Surface Area: 71 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 275.1±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  243.9
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -10.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1613
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8310
   Biowin6 (MITI Non-Linear Model):   0.7959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3979
 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):  1.07E-005 Pa (8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9300 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1605
      Log Koc:  3.205 

 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 = -0.232 (BCF = 0.5863)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+009  hours   (9.686E+007 days)
    Half-Life from Model Lake : 2.536E+010  hours   (1.057E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       7.74e-005       3.62         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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