ChemSpider 2D Image | Ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate | C23H28N2O4

Ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC23H28N2O4
  • Average mass396.479 Da
  • Monoisotopic mass396.204895 Da
  • ChemSpider ID850438

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

3-Benzofurancarboxylic acid, 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-, ethyl ester [ACD/Index Name]
4,6-Bis[(diméthylamino)méthyl]-5-hydroxy-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
171506-80-2 [RN]
4,6-bis(dimethylaminomethyl)-3-ethoxycarbonyl-5-hydroxy-2-phenylbenzofuran
4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
4,6-Bis-dimethylaminomethyl-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 4,6-bis((dimethylamino)methyl)-5-hydroxy-2-phenylbenzofuran-3-carboxylate
ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-phenylbenzo[b]furan-3-carboxy late
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36720039 [DBID]
BAS 01026670 [DBID]
CBDivE_010376 [DBID]
MLS000123362 [DBID]
SMR000123935 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 267.1±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 5.03
    ACD/KOC (pH 7.4): 32.03
    Polar Surface Area: 66 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 337.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-012  (Modified Grain method)
    Subcooled liquid VP: 8.05E-010 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):  94.17
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  889.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5663
   Biowin2 (Non-Linear Model)     :   0.4304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0320  (months      )
   Biowin4 (Primary Survey Model) :   2.9732  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2397
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8020
 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-007 Pa (8.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  2.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.2583 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.876 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.359E+005
      Log Koc:  5.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.115 (BCF = 130.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+014  hours   (4.54E+012 days)
    Half-Life from Model Lake : 1.189E+015  hours   (4.952E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       8.3e-008        0.929        1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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