ChemSpider 2D Image | 2-phenyl-1-thien-2-ylethanone | C12H10OS

2-phenyl-1-thien-2-ylethanone

  • Molecular FormulaC12H10OS
  • Average mass202.272 Da
  • Monoisotopic mass202.045242 Da
  • ChemSpider ID598697

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

13196-28-6 [RN]
2-phenyl-1-(2-thienyl)ethan-1-one
2-Phenyl-1-(2-thienyl)ethanon [German] [ACD/IUPAC Name]
2-Phenyl-1-(2-thienyl)ethanone [ACD/IUPAC Name]
2-Phényl-1-(2-thiényl)éthanone [French] [ACD/IUPAC Name]
2-phenyl-1-(thiophen-2-yl)ethan-1-one
2-phenyl-1-(thiophen-2-yl)ethanone
2-phenyl-1-thien-2-ylethanone
Ethanone, 2-phenyl-1-(2-thienyl)- [ACD/Index Name]
2-phenyl-1-(2-thienyl)ethanone|ethanone, 2-phenyl-1-(2-thienyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_000335 [DBID]
ZINC00054860 [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: 346.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±20.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.05
    ACD/KOC (pH 5.5): 1245.08
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.05
    ACD/KOC (pH 7.4): 1245.08
    Polar Surface Area: 45 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 171.1±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    Subcooled liquid VP: 0.000654 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):  78.56
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.777E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.8869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2382
   Biowin6 (MITI Non-Linear Model):   0.1620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2229
 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):  0.0872 Pa (0.000654 mm Hg)
  Log Koa (Koawin est  ): 7.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2330 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 0.925 (BCF = 8.418)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1938  hours   (80.75 days)
    Half-Life from Model Lake : 2.126E+004  hours   (885.8 days)

 Removal In Wastewater Treatment:
    Total removal:               7.82  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           18           1000       
   Water     17.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.636           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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