ChemSpider 2D Image | MFCD00080731 | C18H17N5S

MFCD00080731

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID15188089

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4,5-dimethylthiazol-2-yl)-3,5-diphenylformazan
4,5-Dimethyl-2-{(E)-[(E)-phenyl(phenylhydrazono)methyl]diazenyl}-1,3-thiazol [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-{(E)-[(E)-phenyl(phenylhydrazono)methyl]diazenyl}-1,3-thiazole [ACD/IUPAC Name]
4,5-Diméthyl-2-{(E)-[(E)-phényl(phénylhydrazono)méthyl]diazényl}-1,3-thiazole [French] [ACD/IUPAC Name]
57360-69-7 [RN]
Methanone, [(E)-2-(4,5-dimethyl-2-thiazolyl)diazenyl]phenyl-, 2-phenylhydrazone, (E)- [ACD/Index Name]
MFCD00080731
MTT Formazan
Thiazolyl blue formazan
[23305-68-2] [RN]
More...

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

88417_FLUKA [DBID]
M2003_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 493.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 252.0±29.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 3925.21
    ACD/KOC (pH 5.5): 12607.29
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 467.25
    ACD/KOC (pH 7.4): 1500.75
    Polar Surface Area: 90 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 273.1±7.0 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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.0201
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  2.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6257 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+005
      Log Koc:  5.051 

 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 = 1.000 (BCF = 10)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+009  hours   (1.579E+008 days)
    Half-Life from Model Lake : 4.133E+010  hours   (1.722E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       4.95e-006       5.28         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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