Found 36 results

Search term: MF = 'C_{18}H_{16}O_{4}S_{2}'
ChemSpider 2D Image | 3-[4-(Methylsulfanyl)phenyl]-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone | C18H16O4S2

3-[4-(Methylsulfanyl)phenyl]-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone

  • Molecular FormulaC18H16O4S2
  • Average mass360.447 Da
  • Monoisotopic mass360.049011 Da
  • ChemSpider ID9569211

More details:

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

2(5H)-Furanone, 4-[4-(methylsulfonyl)phenyl]-3-[4-(methylthio)phenyl]- [ACD/Index Name]
3-[4-(Methylsulfanyl)phenyl]-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanon [German] [ACD/IUPAC Name]
3-[4-(Methylsulfanyl)phenyl]-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone [ACD/IUPAC Name]
3-[4-(Méthylsulfanyl)phényl]-4-[4-(méthylsulfonyl)phényl]-2(5H)-furanone [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.56
ACD/KOC (pH 5.5): 840.84
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.56
ACD/KOC (pH 7.4): 840.84
Polar Surface Area: 94 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 258.3±5.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.31E-009 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):  73.97
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9044 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -10.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.8776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0347
 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):  5.75E-007 Pa (4.31E-009 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7884 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.399E+004
      Log Koc:  4.380 

 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 = 0.977 (BCF = 9.48)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+009  hours   (7.114E+007 days)
    Half-Life from Model Lake : 1.863E+010  hours   (7.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00151         0.162        1000       
   Water     21.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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