ChemSpider 2D Image | 2-Acetyl-3-Hydroxythiophene | C6H6O2S

2-Acetyl-3-Hydroxythiophene

  • Molecular FormulaC6H6O2S
  • Average mass142.176 Da
  • Monoisotopic mass142.008850 Da
  • ChemSpider ID10718350

More details:

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

1-(3-Hydroxy-2-thienyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Hydroxy-2-thienyl)ethanone [ACD/IUPAC Name]
1-(3-Hydroxy-2-thiényl)éthanone [French] [ACD/IUPAC Name]
2-Acetyl-3-Hydroxythiophene
5556-07-0 [RN]
Ethanone, 1-(3-hydroxy-2-thienyl)- [ACD/Index Name]
[5556-07-0] [RN]
1-(3-hydroxy-2-thiophenyl)ethanone
1-(3-hydroxythiophen-2-yl)ethan-1-one
1-(3-Hydroxythiophen-2-yl)ethanone
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 251.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 106.1±21.8 °C
    Index of Refraction: 1.586
    Molar Refractivity: 36.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.82
    ACD/KOC (pH 5.5): 239.74
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.77
    ACD/KOC (pH 7.4): 238.96
    Polar Surface Area: 66 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 108.9±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00348  (Modified Grain method)
    Subcooled liquid VP: 0.0082 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):  1.117e+004
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1643e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -7.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9189  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4880
   Biowin6 (MITI Non-Linear Model):   0.5007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2545
 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):  1.09 Pa (0.0082 mm Hg)
  Log Koa (Koawin est  ): 8.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.91E-005 
       Mackay model           :  0.000219 
       Octanol/air (Koa) model:  0.00878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7305 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.41
      Log Koc:  1.617 

 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 = -0.760 (BCF = 0.174)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+006  hours   (5.241E+004 days)
    Half-Life from Model Lake : 1.372E+007  hours   (5.717E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0118          1.73         1000       
   Water     35              360          1000       
   Soil      65              720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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