ChemSpider 2D Image | 1-thieno[2,3-b]pyridin-5-ylethanone | C9H7NOS

1-thieno[2,3-b]pyridin-5-ylethanone

  • Molecular FormulaC9H7NOS
  • Average mass177.223 Da
  • Monoisotopic mass177.024841 Da
  • ChemSpider ID10559436

More details:

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

1-(Thieno[2,3-b]pyridin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(Thieno[2,3-b]pyridin-5-yl)ethanone [ACD/IUPAC Name]
1-(Thiéno[2,3-b]pyridin-5-yl)éthanone [French] [ACD/IUPAC Name]
18354-57-9 [RN]
1-thieno[2,3-b]pyridin-5-ylethanone
Ethanone, 1-thieno[2,3-b]pyridin-5-yl- [ACD/Index Name]
[18354-57-9] [RN]
1-(Thieno[2,3-b]pyridin-5-yl)ethan-1-one
5-Acetylthieno[2,3-b]pyridine
MFCD13193467 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 305.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.6±22.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.29
    ACD/KOC (pH 5.5): 278.62
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.30
    ACD/KOC (pH 7.4): 278.82
    Polar Surface Area: 58 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 137.8±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  2243
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -7.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6700
   Biowin2 (Non-Linear Model)     :   0.5098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.2215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 9.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4497 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.1
      Log Koc:  2.444 

 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 = -0.275 (BCF = 0.5314)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+006  hours   (4.769E+004 days)
    Half-Life from Model Lake : 1.249E+007  hours   (5.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0137          9.35         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 662 hr

    Click to predict properties on the Chemicalize site


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