ChemSpider 2D Image | 3-[2-(Mesitylsulfanyl)ethyl]-4-methyl-1,2,3-oxadiazol-3-ium-5-olate | C14H18N2O2S

3-[2-(Mesitylsulfanyl)ethyl]-4-methyl-1,2,3-oxadiazol-3-ium-5-olate

  • Molecular FormulaC14H18N2O2S
  • Average mass278.370 Da
  • Monoisotopic mass278.108887 Da
  • ChemSpider ID110615

More details:






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

1,2,3-Oxadiazolium, 5-hydroxy-4-methyl-3-[2-[(2,4,6-trimethylphenyl)thio]ethyl]-, inner salt [ACD/Index Name]
3-[2-(Mesitylsulfanyl)ethyl]-4-methyl-1,2,3-oxadiazol-3-ium-5-olat [German] [ACD/IUPAC Name]
3-[2-(Mesitylsulfanyl)ethyl]-4-methyl-1,2,3-oxadiazol-3-ium-5-olate [ACD/IUPAC Name]
3-[2-(Mésitylsulfanyl)éthyl]-4-méthyl-1,2,3-oxadiazol-3-ium-5-olate [French] [ACD/IUPAC Name]
3-(2-(2,4,6-Trimethylphenyl)thioethyl)-4-methylsydnone
3-(2-(Mesitylthio)ethyl)-4-methyl-1,2,3-oxadiazol-3-ium-5-olate
4-methyl-3-{2-[(2,4,6-trimethylphenyl)sulfanyl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
4-METHYL-3-{2-[(2,4,6-TRIMETHYLPHENYL)SULFANYL]ETHYL}-1??,2,3-OXADIAZOL-1-YLIUM-5-OLATE
53492-67-4 [RN]
5439-24-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  3.936
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.713E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9490
   Biowin2 (Non-Linear Model)     :   0.9054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2263
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7092
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 12.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  0.474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0995 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.732E+004
      Log Koc:  4.436 

 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 = 2.558 (BCF = 361.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.552E+006  hours   (1.897E+005 days)
    Half-Life from Model Lake : 4.965E+007  hours   (2.069E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00549         7.11         1000       
   Water     10.7            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.32            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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