ChemSpider 2D Image | Dimethyl 3-hydroxy-2,3'-bi-1-benzofuran-5,5'-dicarboxylate | C20H14O7

Dimethyl 3-hydroxy-2,3'-bi-1-benzofuran-5,5'-dicarboxylate

  • Molecular FormulaC20H14O7
  • Average mass366.321 Da
  • Monoisotopic mass366.073944 Da
  • ChemSpider ID12280053

More details:

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

[2,3'-Bibenzofuran]-5,5'-dicarboxylic acid, 3-hydroxy-, dimethyl ester [ACD/Index Name]
3-Hydroxy-2,3'-bi-1-benzofurane-5,5'-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-hydroxy-2,3'-bi-1-benzofuran-5,5'-dicarboxylate [ACD/IUPAC Name]
Dimethyl-3-hydroxy-2,3'-bi-1-benzofuran-5,5'-dicarboxylat [German] [ACD/IUPAC Name]
3-Hydroxy-[2,3']bibenzofuranyl-5,5'-dicarboxylic acid dimethyl ester
879923-53-2 [RN]
dimethyl 3-hydroxy-[2,3'-bibenzofuran]-5,5'-dicarboxylate
methyl 3-hydroxy-2-(5-methoxycarbonyl-1-benzofuran-3-yl)-1-benzofuran-5-carboxylate
methyl 3-hydroxy-2-[5-(methoxycarbonyl)-1-benzofuran-3-yl]-1-benzofuran-5-carboxylate
methyl 3-hydroxy-2-[5-(methoxycarbonyl)benzo[b]furan-3-yl]benzo[b]furan-5-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 381.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 184.3±23.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 493.37
    ACD/KOC (pH 5.5): 2924.51
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 160.23
    ACD/KOC (pH 7.4): 949.76
    Polar Surface Area: 99 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 262.8±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-009 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):  0.1362
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0373
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4324
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4334
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  3.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6491 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.57E+004
      Log Koc:  4.933 

 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 = 2.410 (BCF = 256.9)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.592E+010  hours   (2.747E+009 days)
    Half-Life from Model Lake : 7.191E+011  hours   (2.996E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.14e-005       5.17         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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