ChemSpider 2D Image | 3-[(5-Ethyl-2-thienyl)sulfanyl]-1-phenyl-1-propanone | C15H16OS2

3-[(5-Ethyl-2-thienyl)sulfanyl]-1-phenyl-1-propanone

  • Molecular FormulaC15H16OS2
  • Average mass276.417 Da
  • Monoisotopic mass276.064270 Da
  • ChemSpider ID3430877

More details:

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

1-Propanone, 3-[(5-ethyl-2-thienyl)thio]-1-phenyl- [ACD/Index Name]
3-[(5-Ethyl-2-thienyl)sulfanyl]-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-[(5-Ethyl-2-thienyl)sulfanyl]-1-phenyl-1-propanone [ACD/IUPAC Name]
3-[(5-Éthyl-2-thiényl)sulfanyl]-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-(5-ethyl(2-thienylthio))-1-phenylpropan-1-one
3-[(5-ETHYLTHIOPHEN-2-YL)SULFANYL]-1-PHENYLPROPAN-1-ONE

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

ZINC05717337 [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: 418.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.9±27.3 °C
Index of Refraction: 1.611
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1960.34
ACD/KOC (pH 5.5): 7911.30
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1960.34
ACD/KOC (pH 7.4): 7911.30
Polar Surface Area: 71 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 233.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.378
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -6.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8055
   Biowin2 (Non-Linear Model)     :   0.7324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1086
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1550
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 10.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0063 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+004
      Log Koc:  4.051 

 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 = 2.144 (BCF = 139.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.405E+004  hours   (1835 days)
    Half-Life from Model Lake : 4.807E+005  hours   (2.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0544          2.4          1000       
   Water     11.9            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  16.8            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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