ChemSpider 2D Image | Ethyl 6-bromo-4-formyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate | C18H13BrO5

Ethyl 6-bromo-4-formyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H13BrO5
  • Average mass389.197 Da
  • Monoisotopic mass387.994629 Da
  • ChemSpider ID1110466

More details:

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

3-Benzofurancarboxylic acid, 6-bromo-4-formyl-5-hydroxy-2-phenyl-, ethyl ester [ACD/Index Name]
6-Bromo-4-formyl-5-hydroxy-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-bromo-4-formyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-brom-4-formyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
433327-61-8 [RN]
6-bromo-4-formyl-5-hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
AC1LP2LN
AGN-PC-0K3OK9
AKOS002163660
CHEMBL1434175
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01155562 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 498.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 255.0±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1384.85
    ACD/KOC (pH 5.5): 5012.27
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 35.21
    ACD/KOC (pH 7.4): 127.43
    Polar Surface Area: 77 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 252.3±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.2556
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.750E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1546
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6395
   Biowin6 (MITI Non-Linear Model):   0.4109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8032
 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):  3.93E-007 Pa (2.95E-009 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63 
       Octanol/air (Koa) model:  45.4 
   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 =  28.7555 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.464 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    :  1.867E+004
      Log Koc:  4.271 

 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 = 3.560 (BCF = 3634)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+007  hours   (1.074E+006 days)
    Half-Life from Model Lake : 2.813E+008  hours   (1.172E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0547          8.93         1000       
   Water     5.77            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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