ChemSpider 2D Image | (1E,4E)-1,5-Di(3-thienyl)-1,4-pentadien-3-one | C13H10OS2

(1E,4E)-1,5-Di(3-thienyl)-1,4-pentadien-3-one

  • Molecular FormulaC13H10OS2
  • Average mass246.348 Da
  • Monoisotopic mass246.017303 Da
  • ChemSpider ID8190391

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Di(3-thienyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Di(3-thienyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Di(3-thiényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-di-3-thienyl-, (1E,4E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.4±27.3 °C
Index of Refraction: 1.703
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.62
ACD/KOC (pH 5.5): 3024.62
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.62
ACD/KOC (pH 7.4): 3024.62
Polar Surface Area: 74 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 191.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-006  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  18.49
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4568 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 :   8.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.2804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1711
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4225
 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):  0.00589 Pa (4.42E-005 mm Hg)
  Log Koa (Koawin est  ): 10.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000509 
       Octanol/air (Koa) model:  0.00337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0391 
       Octanol/air (Koa) model:  0.212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3994 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.7194 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.236 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.046 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): 0.0286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3517
      Log Koc:  3.546 

 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 = 2.120 (BCF = 131.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+005  hours   (4692 days)
    Half-Life from Model Lake : 1.229E+006  hours   (5.119E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0425          3.33         1000       
   Water     13.3            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement