ChemSpider 2D Image | 4-Methyl-5-[(4-methylphenyl)sulfinyl]-1,2,3-thiadiazole | C10H10N2OS2

4-Methyl-5-[(4-methylphenyl)sulfinyl]-1,2,3-thiadiazole

  • Molecular FormulaC10H10N2OS2
  • Average mass238.329 Da
  • Monoisotopic mass238.023453 Da
  • ChemSpider ID1218647

More details:

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

1,2,3-Thiadiazole, 4-methyl-5-[(4-methylphenyl)sulfinyl]- [ACD/Index Name]
4-Methyl-5-[(4-methylphenyl)sulfinyl]-1,2,3-thiadiazol [German] [ACD/IUPAC Name]
4-Methyl-5-[(4-methylphenyl)sulfinyl]-1,2,3-thiadiazole [ACD/IUPAC Name]
4-Méthyl-5-[(4-méthylphényl)sulfinyl]-1,2,3-thiadiazole [French] [ACD/IUPAC Name]
282523-13-1 [RN]
4-methyl-5-(4-methylbenzenesulfinyl)-1,2,3-thiadiazole
4-methylphenyl 4-methyl-1,2,3-thiadiazol-5-yl sulfoxide
MFCD00201987 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 204.3±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 63.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.08
ACD/KOC (pH 5.5): 416.64
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 32.08
ACD/KOC (pH 7.4): 416.64
Polar Surface Area: 90 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 78.9±5.0 dyne/cm
Molar Volume: 168.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  1962
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.6854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0603 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.6
      Log Koc:  2.577 

 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 = 0.333 (BCF = 2.152)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+008  hours   (4.828E+006 days)
    Half-Life from Model Lake : 1.264E+009  hours   (5.267E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000115        4.14         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement