ChemSpider 2D Image | 4-Hydroxy-3-(4-methylphenyl)-1,2,3-thiadiazol-3-ium | C9H9N2OS

4-Hydroxy-3-(4-methylphenyl)-1,2,3-thiadiazol-3-ium

  • Molecular FormulaC9H9N2OS
  • Average mass193.245 Da
  • Monoisotopic mass193.043015 Da
  • ChemSpider ID371720

  • Charge - Charge

More details:

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

1,2,3-Thiadiazolium, 4-hydroxy-3-(4-methylphenyl)- [ACD/Index Name]
4-Hydroxy-3-(4-methylphenyl)-1,2,3-thiadiazol-3-ium [ACD/IUPAC Name]
4-Hydroxy-3-(4-methylphenyl)-1,2,3-thiadiazol-3-ium [German] [ACD/IUPAC Name]
4-Hydroxy-3-(4-méthylphényl)-1,2,3-thiadiazol-3-ium [French] [ACD/IUPAC Name]
21988-82-9 [RN]

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

NSC119883 [DBID]
ZINC04501951 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#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: 65 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  210.6
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.8520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2840
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3930 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983.6
      Log Koc:  2.993 

 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 = 1.421 (BCF = 26.33)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+008  hours   (4.665E+006 days)
    Half-Life from Model Lake : 1.221E+009  hours   (5.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000139        15.7         1000       
   Water     17.6            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 766 hr

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