ChemSpider 2D Image | 1-Mesityl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone | C14H16N2OS2

1-Mesityl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID513008

More details:

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

1-Mesityl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-Mesityl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-Mésityl-2-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
2-(5-Methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-1-(2,4,6-trimethyl-phenyl)-ethanone
Ethanone, 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-1-(2,4,6-trimethylphenyl)- [ACD/Index Name]
1-mesityl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
2-(5-methyl(1,3,4-thiadiazol-2-ylthio))-1-(2,4,6-trimethylphenyl)ethan-1-one
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
540515-68-2 [RN]
AC1LBWD8
More...

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

AO-080/42479930 [DBID]
ZINC00382008 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.3±47.0 °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: 234.0±29.3 °C
Index of Refraction: 1.611
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.73
ACD/KOC (pH 5.5): 3376.80
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.73
ACD/KOC (pH 7.4): 3376.80
Polar Surface Area: 96 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 233.7±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.14E-007 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):  21.53
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.6708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2311  (months      )
   Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2078
 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):  0.000122 Pa (9.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3321 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1513
      Log Koc:  3.180 

 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 = 0.985 (BCF = 9.653)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+008  hours   (4.645E+006 days)
    Half-Life from Model Lake : 1.216E+009  hours   (5.068E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       9.72e-005       6.7          1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement