ChemSpider 2D Image | 3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium | C18H16N5S

3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium

  • Molecular FormulaC18H16N5S
  • Average mass334.418 Da
  • Monoisotopic mass334.112091 Da
  • ChemSpider ID58491

  • Charge - Charge

More details:

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

13146-93-5 [RN]
2H-Tetrazolium, 3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl- [ACD/Index Name]
3-(4,5-Dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium [ACD/IUPAC Name]
3-(4,5-Dimethyl-1,3-thiazol-2-yl)-2,5-diphenyl-2H-tetrazol-3-ium [German] [ACD/IUPAC Name]
3-(4,5-Diméthyl-1,3-thiazol-2-yl)-2,5-diphényl-2H-tétrazol-3-ium [French] [ACD/IUPAC Name]
3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-di(phenyl)-1,2,3,4-tetrazol-2-ium
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-di(phenyl)tetrazol-2-ium
2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium
2-(4,5-dimethyl-2-thiazolyl)-3,5-di(phenyl)tetrazol-2-ium
More...

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

3700797 [DBID]
MolMap_000036 [DBID]
nchembio.89-comp8 [DBID]
nchembio794-comp10 [DBID]
NSC60102 [DBID]
ZINC00057634 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. ChEBI CHEBI:53238

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: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#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: 76 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-008 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):  4.329
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1177
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4254
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  7.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6204 E-12 cm3/molecule-sec
      Half-Life =     1.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.167E+006
      Log Koc:  6.855 

 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 = 2.230 (BCF = 169.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+012  hours   (8.308E+010 days)
    Half-Life from Model Lake : 2.175E+013  hours   (9.063E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.82e-007       29.8         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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