ChemSpider 2D Image | MFCD01910835 | C20H18O7

MFCD01910835

  • Molecular FormulaC20H18O7
  • Average mass370.353 Da
  • Monoisotopic mass370.105255 Da
  • ChemSpider ID852344

More details:

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

3-Benzofurancarboxylic acid, 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-, methyl ester [ACD/Index Name]
5-(3,4-DIMETHOXY-BENZOYLOXY)-2-METHYL-BENZOFURAN-3-CARBOXYLIC ACID METHYL ESTER
5-[(3,4-Diméthoxybenzoyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Methyl-5-[(3,4-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01910835
3-(methoxycarbonyl)-2-methylbenzo[b]furan-5-yl 3,4-dimethoxybenzoate
300557-33-9 [RN]
methyl 5-((3,4-dimethoxybenzoyl)oxy)-2-methylbenzofuran-3-carboxylate
methyl 5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003359.P001 [DBID]
CBMicro_003460 [DBID]
ZINC00629839 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.8±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1244.31
    ACD/KOC (pH 5.5): 5714.12
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1244.31
    ACD/KOC (pH 7.4): 5714.12
    Polar Surface Area: 84 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 291.9±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 4.73E-007 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):  3.789
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2381
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8570  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7802
   Biowin6 (MITI Non-Linear Model):   0.6125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3528
 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):  6.31E-005 Pa (4.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0476 
       Octanol/air (Koa) model:  0.805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.632 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4508 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4164
      Log Koc:  3.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.050E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.965  days   
  Kb Half-Life at pH 7:      99.647  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.086 (BCF = 121.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.623E+007  hours   (1.51E+006 days)
    Half-Life from Model Lake : 3.952E+008  hours   (1.647E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000739        7.45         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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