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Search term: MF = 'C_{14}H_{14}O_{2}S_{2}'
ChemSpider 2D Image | (3E)-1-(1,3-Dithiolan-2-ylidene)-4-(4-methoxyphenyl)-3-buten-2-one | C14H14O2S2

(3E)-1-(1,3-Dithiolan-2-ylidene)-4-(4-methoxyphenyl)-3-buten-2-one

  • Molecular FormulaC14H14O2S2
  • Average mass278.390 Da
  • Monoisotopic mass278.043518 Da
  • ChemSpider ID4732206

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-1-(1,3-Dithiolan-2-yliden)-4-(4-methoxyphenyl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-1-(1,3-Dithiolan-2-ylidene)-4-(4-methoxyphenyl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-1-(1,3-Dithiolan-2-ylidène)-4-(4-méthoxyphényl)-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 1-(1,3-dithiolan-2-ylidene)-4-(4-methoxyphenyl)-, (3E)- [ACD/Index Name]
(3E)-1-(1,3-dithiolan-2-ylidene)-4-(4-methoxyphenyl)but-3-en-2-one
(E)-1-(1,3-dithiolan-2-ylidene)-4-(4-methoxyphenyl)but-3-en-2-one
1-[1,3]Dithiolan-2-ylidene-4-(4-methoxy-phenyl)-but-3-en-2-one
327985-97-7 [RN]
35190-71-7 [RN]
MFCD02059689

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 463.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 236.2±16.7 °C
    Index of Refraction: 1.717
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 344.15
    ACD/KOC (pH 5.5): 2277.24
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 344.15
    ACD/KOC (pH 7.4): 2277.24
    Polar Surface Area: 77 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 211.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  35.41
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.7008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.0914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2997
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0716 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.7316 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.491 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2504
      Log Koc:  3.399 

 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 = 1.703 (BCF = 50.44)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.765E+007  hours   (1.986E+006 days)
    Half-Life from Model Lake : 5.198E+008  hours   (2.166E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000166        2.63         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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