ChemSpider 2D Image | (3-Methyl-2-thienyl)(phenyl)methanone | C12H10OS

(3-Methyl-2-thienyl)(phenyl)methanone

  • Molecular FormulaC12H10OS
  • Average mass202.272 Da
  • Monoisotopic mass202.045242 Da
  • ChemSpider ID297421

More details:

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

(3-Methyl-2-thienyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3-Methyl-2-thienyl)(phenyl)methanone [ACD/IUPAC Name]
(3-Méthyl-2-thiényl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-methyl-2-thienyl)phenyl- [ACD/Index Name]
(3-methylthiophen-2-yl)(phenyl)methanone
56004-62-7 [RN]
MFCD12175262 [MDL number]

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

NSC345785 [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: 295.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 132.7±21.8 °C
    Index of Refraction: 1.600
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.60
    ACD/KOC (pH 5.5): 1558.50
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.60
    ACD/KOC (pH 7.4): 1558.50
    Polar Surface Area: 45 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 173.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (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):  42.45
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.834
      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)    :   0.3271
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3774
 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  ): 7.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5929 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.219 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    :  965.9
      Log Koc:  2.985 

 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 = 1.166 (BCF = 14.66)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      719.3  hours   (29.97 days)
    Half-Life from Model Lake :       7966  hours   (331.9 days)

 Removal In Wastewater Treatment:
    Total removal:              13.31  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.07  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.395           10.4         1000       
   Water     17.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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