ChemSpider 2D Image | (2E)-3-(3-Methyl-2-thienyl)-1-(2-thienyl)-2-propen-1-one | C12H10OS2

(2E)-3-(3-Methyl-2-thienyl)-1-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC12H10OS2
  • Average mass234.337 Da
  • Monoisotopic mass234.017303 Da
  • ChemSpider ID12479868

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Methyl-2-thienyl)-1-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(3-Methyl-2-thienyl)-1-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(3-Méthyl-2-thiényl)-1-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(3-methyl-2-thienyl)-1-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-3-(3-methylthiophen-2-yl)-1-(thiophen-2-yl)prop-2-en-1-one
(E)-3-(3-methylthiophen-2-yl)-1-thiophen-2-ylprop-2-en-1-one
149280-13-7 [RN]
atoms 15 bonds 16
MFCD21335270

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 371.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.5±27.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.77
    ACD/KOC (pH 5.5): 2914.42
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 485.77
    ACD/KOC (pH 7.4): 2914.42
    Polar Surface Area: 74 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 185.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  15
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.624 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -5.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.4515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5518
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 9.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9536 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.6136 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.471 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.350 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1745
      Log Koc:  3.242 

 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 = 1.421 (BCF = 26.35)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+004  hours   (494.7 days)
    Half-Life from Model Lake : 1.296E+005  hours   (5402 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.131           4.16         1000       
   Water     15.9            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.63            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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