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Search term: MF = 'C_{7}H_{8}OS_{2}'
ChemSpider 2D Image | 1-[3-(Methylsulfanyl)-2-thienyl]ethanone | C7H8OS2

1-[3-(Methylsulfanyl)-2-thienyl]ethanone

  • Molecular FormulaC7H8OS2
  • Average mass172.268 Da
  • Monoisotopic mass172.001648 Da
  • ChemSpider ID717972

More details:

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

1-[3-(Methylsulfanyl)-2-thienyl]ethanon [German] [ACD/IUPAC Name]
1-[3-(Methylsulfanyl)-2-thienyl]ethanone [ACD/IUPAC Name]
1-[3-(Méthylsulfanyl)-2-thiényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-(methylthio)-2-thienyl]- [ACD/Index Name]
1-(3-methylsulfanylthiophen-2-yl)ethanone
74598-24-6 [RN]
AC1LGIBV
AGN-PC-0JWKGO
AKOS022670426
MCULE-7567253214
More...

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

AA-516/30012024 [DBID]
ZINC00339003 [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: 284.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.6±23.2 °C
    Index of Refraction: 1.585
    Molar Refractivity: 46.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.73
    ACD/KOC (pH 5.5): 375.36
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.73
    ACD/KOC (pH 7.4): 375.36
    Polar Surface Area: 71 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 140.0±5.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00424  (Modified Grain method)
    Subcooled liquid VP: 0.00945 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):  975.7
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2473.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6724
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3347
   Biowin6 (MITI Non-Linear Model):   0.2084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0942
 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):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 7.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  4.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1712 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.02
      Log Koc:  1.903 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4959  hours   (206.6 days)
    Half-Life from Model Lake : 5.421E+004  hours   (2259 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           4.49         1000       
   Water     29.6            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 449 hr

    Click to predict properties on the Chemicalize site


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