ChemSpider 2D Image | Dimethyl 7-[(2Z)-1,4-dimethoxy-1,4-dioxo-2-buten-2-yl]-6,7-dihydro-1-benzofuran-4,5-dicarboxylate | C18H18O9

Dimethyl 7-[(2Z)-1,4-dimethoxy-1,4-dioxo-2-buten-2-yl]-6,7-dihydro-1-benzofuran-4,5-dicarboxylate

  • Molecular FormulaC18H18O9
  • Average mass378.330 Da
  • Monoisotopic mass378.095093 Da
  • ChemSpider ID4527913
  • Double-bond stereo - Double-bond stereo


More details:






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

4,5-Benzofurandicarboxylic acid, 6,7-dihydro-7-[(1Z)-3-methoxy-1-(methoxycarbonyl)-3-oxo-1-propen-1-yl]-, dimethyl ester [ACD/Index Name]
7-[(2Z)-1,4-Diméthoxy-1,4-dioxo-2-butén-2-yl]-6,7-dihydro-1-benzofurane-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 7-[(1Z)-3-methoxy-1-(methoxycarbonyl)-3-oxo-1-propenyl]-6,7-dihydro-1-benzofuran-4,5-dicarboxylate
Dimethyl 7-[(2Z)-1,4-dimethoxy-1,4-dioxo-2-buten-2-yl]-6,7-dihydro-1-benzofuran-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-7-[(2Z)-1,4-dimethoxy-1,4-dioxo-2-buten-2-yl]-6,7-dihydro-1-benzofuran-4,5-dicarboxylat [German] [ACD/IUPAC Name]
4,5-Benzofurandicarboxylic acid, 7-(1,2-dicarboxyvinyl)-6,7-dihydro-, tetramethyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.63
ACD/KOC (pH 5.5): 633.67
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.63
ACD/KOC (pH 7.4): 633.67
Polar Surface Area: 118 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 284.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  1.975
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0154
   Biowin6 (MITI Non-Linear Model):   0.8251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6468
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9679 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.535000 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.440 Min
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2379
      Log Koc:  3.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.281E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.714  years  
  Kb Half-Life at pH 7:      17.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.297 (BCF = 198.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.583E+009  hours   (2.743E+008 days)
    Half-Life from Model Lake : 7.181E+010  hours   (2.992E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       4.39e-006       0.603        1000       
   Water     15.8            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.58            3.24e+003    0          
     Persistence Time: 793 hr




                    

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