ChemSpider 2D Image | 2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide | C11H10ClN3OS

2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide

  • Molecular FormulaC11H10ClN3OS
  • Average mass267.735 Da
  • Monoisotopic mass267.023315 Da
  • ChemSpider ID2025038

More details:

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

2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide [ACD/IUPAC Name]
2-(4-Chlorophényl)-4-méthyl-1,3-thiazole-5-carbohydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-4-methyl-5-thiazolecarbohydrazide
2-(4-Chlorphenyl)-4-methyl-1,3-thiazol-5-carbohydrazid [German] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-(4-chlorophenyl)-4-methyl-, hydrazide [ACD/Index Name]
685541-32-6 [RN]
T5N CSJ BR DG& DVMZ E1 [WLN]
chlorophenylmethylthiazolecarbohydrazide

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

ZINC00118822 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.70
    ACD/KOC (pH 5.5): 226.52
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.71
    ACD/KOC (pH 7.4): 226.66
    Polar Surface Area: 96 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 193.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  192.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.097E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.0970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3197
 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):  2.81E-005 Pa (2.11E-007 mm Hg)
  Log Koa (Koawin est  ): 16.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  3.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.794 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0250 E-12 cm3/molecule-sec
      Half-Life =     1.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5464
      Log Koc:  3.737 

 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 = 1.095 (BCF = 12.43)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+012  hours   (9.665E+010 days)
    Half-Life from Model Lake :  2.53E+013  hours   (1.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.31e-008       32           1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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