ChemSpider 2D Image | Ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate | C17H14O4

Ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID542715

More details:






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

3-Benzofurancarboxylic acid, 5-hydroxy-2-phenyl-, ethyl ester [ACD/Index Name]
5-Hydroxy-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
Benzofuran-3-carboxylic acid, 5-hydroxy-2-phenyl-, ethyl ester
Ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-phenyl-3-carbethoxy-5-hydroxybenzofuran
2-Phenyl-3-ethoxycarbonyl-5-hydroxybenzofuran
4610-75-7 [RN]
5-hydroxy-2-phenylbenzo[b]furan-3-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36539018 [DBID]
BAS 00583040 [DBID]
CBDivE_000506 [DBID]
Enamine_003668 [DBID]
EU-0035976 [DBID]
ZINC00043090 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 238.8±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 471.16
ACD/KOC (pH 5.5): 2850.23
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 423.21
ACD/KOC (pH 7.4): 2560.17
Polar Surface Area: 60 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 224.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  16.92
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -8.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0312
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7939  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.2177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4898
 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):  3.45E-005 Pa (2.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0869 
       Octanol/air (Koa) model:  2.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7172 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.489E+004
      Log Koc:  4.739 

 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 = 2.495 (BCF = 312.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+007  hours   (1.142E+006 days)
    Half-Life from Model Lake : 2.989E+008  hours   (1.246E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00305         5.87         1000       
   Water     15.5            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.74            3.24e+003    0          
     Persistence Time: 800 hr




                    

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