ChemSpider 2D Image | (1E,4E)-1-(5-Methyl-2-thienyl)-5-phenyl-1,4-pentadien-3-one | C16H14OS

(1E,4E)-1-(5-Methyl-2-thienyl)-5-phenyl-1,4-pentadien-3-one

  • Molecular FormulaC16H14OS
  • Average mass254.347 Da
  • Monoisotopic mass254.076538 Da
  • ChemSpider ID796791

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1-(5-Methyl-2-thienyl)-5-phenyl-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1-(5-Methyl-2-thienyl)-5-phenyl-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1-(5-Méthyl-2-thiényl)-5-phényl-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1-(5-Methyl-2-thienyl)-5-phenylpenta-1,4-dien-3-one
1,4-Pentadien-3-one, 1-(5-methyl-2-thienyl)-5-phenyl-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1-(5-methylthiophen-2-yl)-5-phenylpenta-1,4-dien-3-one
316361-43-0 [RN]

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

ZINC00495745 [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±45.0 °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±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 999.72
    ACD/KOC (pH 5.5): 4885.54
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 999.72
    ACD/KOC (pH 7.4): 4885.54
    Polar Surface Area: 45 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 218.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  3.996
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54968 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 :   1.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.7892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1969
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6715
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.00887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8393 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.1593 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.021 

 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 = 2.679 (BCF = 478)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.625E+004  hours   (2344 days)
    Half-Life from Model Lake : 6.138E+005  hours   (2.557E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0592          3.04         1000       
   Water     13              900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  7.57            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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