ChemSpider 2D Image | 4-METHYL-2-PHENYL-1,3-THIAZOLE-5-CARBOHYDRAZIDE | C11H11N3OS

4-METHYL-2-PHENYL-1,3-THIAZOLE-5-CARBOHYDRAZIDE

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID623431

More details:






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

4-Methyl-2-phenyl-1,3-thiazol-5-carbohydrazid [German] [ACD/IUPAC Name]
4-METHYL-2-PHENYL-1,3-THIAZOLE-5-CARBOHYDRAZIDE [ACD/IUPAC Name]
4-Méthyl-2-phényl-1,3-thiazole-5-carbohydrazide [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-phenyl-, hydrazide [ACD/Index Name]
61292-08-8 [RN]
4-Methyl-2-phenylthiazole-5-carbohydrazide
4-Methyl-2-phenyl-thiazole-5-carboxylic acid hydrazide
5-Thiazolecarboxylicacid, 4-methyl-2-phenyl-, hydrazide
5-Thiazolecarboxylicacid,4-methyl-2-phenyl-,hydrazide
MFCD00174004 [MDL number]

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

Maybridge1_007836 [DBID]
ZINC00109898 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 64.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 103.00
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.56
    ACD/KOC (pH 7.4): 103.09
    Polar Surface Area: 96 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 181.2±3.0 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) =  1.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  446.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
        Subcooled liquid VP: 6.14E-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):  1061
           log Kow used: 1.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0366e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.57E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.559E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.69  (KowWin est)
      Log Kaw used:  -13.643  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.333
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8192
       Biowin2 (Non-Linear Model)     :   0.8882
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6308  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2723
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2053
     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):  8.19E-005 Pa (6.14E-007 mm Hg)
      Log Koa (Koawin est  ): 15.333
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0366 
           Octanol/air (Koa) model:  528 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.57 
           Mackay model           :  0.746 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.4233 E-12 cm3/molecule-sec
          Half-Life =     1.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.314 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3374
          Log Koc:  3.528 
    
     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 = 0.598 (BCF = 3.966)
           log Kow used: 1.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.605E+012  hours   (6.69E+010 days)
        Half-Life from Model Lake : 1.751E+013  hours   (7.298E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.04  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.95  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       1.68e-008       24.6         1000       
       Water     29.1            900          1000       
       Soil      70.8            1.8e+003     1000       
       Sediment  0.0833          8.1e+003     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

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