ChemSpider 2D Image | 1-{5-[4-(Methylsulfanyl)phenyl]-2-thienyl}ethanone | C13H12OS2

1-{5-[4-(Methylsulfanyl)phenyl]-2-thienyl}ethanone

  • Molecular FormulaC13H12OS2
  • Average mass248.364 Da
  • Monoisotopic mass248.032959 Da
  • ChemSpider ID3402097

More details:






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

1-{5-[4-(Methylsulfanyl)phenyl]-2-thienyl}ethanon [German] [ACD/IUPAC Name]
1-{5-[4-(Methylsulfanyl)phenyl]-2-thienyl}ethanone [ACD/IUPAC Name]
1-{5-[4-(Méthylsulfanyl)phényl]-2-thiényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[4-(methylthio)phenyl]-2-thienyl]- [ACD/Index Name]
1-(5-[4-(METHYLSULFANYL)PHENYL]-2-THIENYL)ETHANONE
284493-79-4 [RN]
MFCD01860775

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.4±27.3 °C
Index of Refraction: 1.635
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.31
ACD/KOC (pH 5.5): 3010.58
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.31
ACD/KOC (pH 7.4): 3010.58
Polar Surface Area: 71 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 200.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-005 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):  12.24
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.2747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2875
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  0.00366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2355 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2961
      Log Koc:  3.471 

 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 = 1.431 (BCF = 26.98)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.754E+004  hours   (3231 days)
    Half-Life from Model Lake :  8.46E+005  hours   (3.525E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0719          10.2         1000       
   Water     12.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  2.08            8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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