ChemSpider 2D Image | CHEMBRDG-BB 6239135 | C17H14O4

CHEMBRDG-BB 6239135

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID746857

More details:






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

300674-08-2 [RN]
3-Benzofurancarboxylic acid, 5-ethoxy-2-phenyl- [ACD/Index Name]
5-Ethoxy-2-phenyl-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
5-Ethoxy-2-phenyl-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
Acide 5-éthoxy-2-phényl-1-benzofurane-3-carboxylique [French] [ACD/IUPAC Name]
CHEMBRDG-BB 6239135
5-ethoxy-2-phenylbenzo[b]furan-3-carboxylic acid
5-Ethoxy-2-phenylbenzofuran-3-carboxylic acid
5-Ethoxy-2-phenyl-benzofuran-3-carboxylic acid
C17H14O4
More...

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

BIM-0002941.P001 [DBID]
CBMicro_002895 [DBID]
MLS000061950 [DBID]
SMR000070811 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.5±27.3 °C
Index of Refraction: 1.623
Molar Refractivity: 79.2±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): 2.03
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 26.33
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.25
Polar Surface Area: 60 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 224.7±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  1.349
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0500
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5601
   Biowin6 (MITI Non-Linear Model):   0.3902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6808
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8722 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4509
      Log Koc:  3.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+007  hours   (6.435E+005 days)
    Half-Life from Model Lake : 1.685E+008  hours   (7.02E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00153         5.05         1000       
   Water     9.22            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 2.08e+003 hr




                    

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