ChemSpider 2D Image | (4Z)-2-(Methylsulfanyl)-4-(4-nitrobenzylidene)-1,3-thiazol-5(4H)-one | C11H8N2O3S2

(4Z)-2-(Methylsulfanyl)-4-(4-nitrobenzylidene)-1,3-thiazol-5(4H)-one

  • Molecular FormulaC11H8N2O3S2
  • Average mass280.323 Da
  • Monoisotopic mass279.997620 Da
  • ChemSpider ID1665104

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2-(Methylsulfanyl)-4-(4-nitrobenzyliden)-1,3-thiazol-5(4H)-on [German] [ACD/IUPAC Name]
(4Z)-2-(Methylsulfanyl)-4-(4-nitrobenzylidene)-1,3-thiazol-5(4H)-one [ACD/IUPAC Name]
(4Z)-2-(Méthylsulfanyl)-4-(4-nitrobenzylidène)-1,3-thiazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Thiazolone, 2-(methylthio)-4-[(4-nitrophenyl)methylene]-, (4Z)- [ACD/Index Name]
2-(methylthio)-4-(4-nitrobenzylidene)-1,3-thiazol-5(4H)-one
2-Methylsulfanyl-4-(4-nitro-benzylidene)-4H-thiazol-5-one

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

ZINC04755202 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 439.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.5±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.79
ACD/KOC (pH 5.5): 642.85
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.79
ACD/KOC (pH 7.4): 642.85
Polar Surface Area: 126 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 188.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  9.948
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3091
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2699
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0872
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2389 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.771 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
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2305
      Log Koc:  3.363 

 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 = 1.838 (BCF = 68.91)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+007  hours   (7.216E+005 days)
    Half-Life from Model Lake : 1.889E+008  hours   (7.872E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00067         6.14         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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