ChemSpider 2D Image | 3-Acetylbenzo[b]furan | C10H8O2

3-Acetylbenzo[b]furan

  • Molecular FormulaC10H8O2
  • Average mass160.169 Da
  • Monoisotopic mass160.052429 Da
  • ChemSpider ID9461599

More details:

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

1-(1-benzofuran-3-yl)ethan-1-one
1-(1-Benzofuran-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(1-Benzofuran-3-yl)ethanone [ACD/IUPAC Name]
1-(1-Benzofuran-3-yl)éthanone [French] [ACD/IUPAC Name]
3-Acetylbenzo[b]furan
66611-15-2 [RN]
Ethanone, 1-(3-benzofuranyl)- [ACD/Index Name]
[66611-15-2] [RN]
1-(benzofuran-3-yl)ethanone
1-(benzofuran-3-yl)ethanone(wxc08507)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06227442 [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: 256.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 112.8±12.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.49
    ACD/KOC (pH 5.5): 373.08
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.49
    ACD/KOC (pH 7.4): 373.08
    Polar Surface Area: 30 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 137.9±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0042  (Modified Grain method)
    Subcooled liquid VP: 0.00933 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):  869.4
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1586.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.5698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3949
   Biowin6 (MITI Non-Linear Model):   0.3442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  1.24 Pa (0.00933 mm Hg)
  Log Koa (Koawin est  ): 6.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.71E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  8.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1043 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.9
      Log Koc:  2.453 

 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 = 0.169 (BCF = 1.475)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      776.4  hours   (32.35 days)
    Half-Life from Model Lake :       8576  hours   (357.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.744           7.53         1000       
   Water     29.2            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 437 hr

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