ChemSpider 2D Image | (4Z)-4-[(5-Methyl-2-furyl)methylene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one | C10H9NO2S2

(4Z)-4-[(5-Methyl-2-furyl)methylene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID656347
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-[(5-Methyl-2-furyl)methylen]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-4-[(5-Methyl-2-furyl)methylene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-4-[(5-Méthyl-2-furyl)méthylène]-2-(méthylsulfanyl)-1,3-thiazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Thiazolone, 4-[(5-methyl-2-furanyl)methylene]-2-(methylthio)-, (4Z)- [ACD/Index Name]
(4Z)-4-[(5-methylfuran-2-yl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
4-(5-Methyl-furan-2-ylmethylene)-2-methylsulfanyl-4H-thiazol-5-one
4-[(5-methyl-2-furyl)methylene]-2-(methylthio)-1,3-thiazol-5(4H)-one
cid_750661

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

MLS000110028 [DBID]
SMR000105961 [DBID]
ZINC00199435 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 369.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.1±30.7 °C
Index of Refraction: 1.666
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.78
ACD/KOC (pH 5.5): 570.66
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.78
ACD/KOC (pH 7.4): 570.66
Polar Surface Area: 93 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 172.3±7.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-006  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  34.1
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6883
   Biowin2 (Non-Linear Model)     :   0.5468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1204
 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):  0.00887 Pa (6.65E-005 mm Hg)
  Log Koa (Koawin est  ): 9.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.000955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.5478 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1755
      Log Koc:  3.244 

 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 = 1.915 (BCF = 82.18)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.733E+004  hours   (2389 days)
    Half-Life from Model Lake : 6.255E+005  hours   (2.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.048           1.82         1000       
   Water     15.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.896           8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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