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Search term: MF = 'C_{15}H_{18}O_{3}S_{2}'
ChemSpider 2D Image | (4E)-5-(3,4-Dimethoxyphenyl)-1,1-bis(methylsulfanyl)-1,4-pentadien-3-one | C15H18O3S2

(4E)-5-(3,4-Dimethoxyphenyl)-1,1-bis(methylsulfanyl)-1,4-pentadien-3-one

  • Molecular FormulaC15H18O3S2
  • Average mass310.432 Da
  • Monoisotopic mass310.069733 Da
  • ChemSpider ID9762406

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5-(3,4-Dimethoxyphenyl)-1,1-bis(methylsulfanyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(4E)-5-(3,4-Dimethoxyphenyl)-1,1-bis(methylsulfanyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(4E)-5-(3,4-Diméthoxyphényl)-1,1-bis(méthylsulfanyl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 5-(3,4-dimethoxyphenyl)-1,1-bis(methylthio)-, (4E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 227.2±16.7 °C
Index of Refraction: 1.600
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.13
ACD/KOC (pH 5.5): 1263.52
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.13
ACD/KOC (pH 7.4): 1263.52
Polar Surface Area: 86 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 262.9±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-007  (Modified Grain method)
    Subcooled liquid VP: 5.25E-006 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):  43.59
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2703 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 :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8704
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0249
 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):  0.0007 Pa (5.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8238 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.4838 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.656 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): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1638
      Log Koc:  3.214 

 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 = 1.454 (BCF = 28.42)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+008  hours   (1.557E+007 days)
    Half-Life from Model Lake : 4.077E+009  hours   (1.699E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       2.56e-005       2.98         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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