ChemSpider 2D Image | Dimethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate | C16H14O6

Dimethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID629095

More details:






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

2,6-Diméthylfuro[2,3-f][1]benzofurane-3,7-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Benzo[1,2-b:4,5-b']difuran-3,7-dicarboxylic acid, 2,6-dimethyl-, dimethyl ester [ACD/Index Name]
dimethyl 2,6-dimethylbenzo[1,2-b:4,5-b']difuran-3,7-dicarboxylate
Dimethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylat [German] [ACD/IUPAC Name]
MFCD01845536 [MDL number]
2,6-DIMETHYL-BENZO(1,2-B,4,5-B')DIFURAN-3,7-DICARBOXYLIC ACID DIMETHYL ESTER
2,6-Dimethyl-benzo[1,2-b
2,6-Dimethyl-benzo[1,2-b;4,5-b']difuran-3,7-dicarboxylic acid dimethyl ester
288154-70-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002471.P001 [DBID]
CBMicro_002511 [DBID]
ZINC00122313 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 413.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±27.3 °C
Index of Refraction: 1.605
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.52
ACD/KOC (pH 5.5): 1932.00
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.52
ACD/KOC (pH 7.4): 1932.00
Polar Surface Area: 79 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 231.6±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  0.4769
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.591E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0613
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6005
   Biowin6 (MITI Non-Linear Model):   0.3977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0862
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8034 E-12 cm3/molecule-sec
      Half-Life =     1.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3751
      Log Koc:  3.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.264 (BCF = 183.7)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.946E+005  hours   (1.644E+004 days)
    Half-Life from Model Lake : 4.304E+006  hours   (1.793E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0196          26.2         1000       
   Water     11.3            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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