ChemSpider 2D Image | 1-(5-Hydroxy-1-benzofuran-3-yl)ethanone | C10H8O3

1-(5-Hydroxy-1-benzofuran-3-yl)ethanone

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID631365

More details:






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

1-(5-Hydroxy-1-benzofuran-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(5-Hydroxy-1-benzofuran-3-yl)ethanone [ACD/IUPAC Name]
1-(5-Hydroxy-1-benzofuran-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(5-hydroxy-3-benzofuranyl)- [ACD/Index Name]
1-(5-hydroxybenzofuran-3-yl)ethanone
17249-68-2 [RN]
3-acetyl-5-hydroxybenzo[b]furan
3-acetyl-5-hydroxybenzofuran
AC1LF5AY
AGN-PC-0JVGYJ
More...

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

ZINC00128092 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 327.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 152.0±22.3 °C
Index of Refraction: 1.627
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.58
ACD/KOC (pH 5.5): 225.05
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.13
ACD/KOC (pH 7.4): 201.14
Polar Surface Area: 50 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 136.3±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000268 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):  7148
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -8.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8438  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.3234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0636
 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):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 10.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  0.00332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  0.21 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5540 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  459.9
      Log Koc:  2.663 

 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 = -0.201 (BCF = 0.6297)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.818E+006  hours   (3.257E+005 days)
    Half-Life from Model Lake : 8.529E+007  hours   (3.554E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00199         3.23         1000       
   Water     26              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 677 hr




                    

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