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Search term: MF = 'C_{18}H_{16}ClN_{3}S'
ChemSpider 2D Image | MFCD00501511 | C18H16ClN3S

MFCD00501511

  • Molecular FormulaC18H16ClN3S
  • Average mass341.858 Da
  • Monoisotopic mass341.075348 Da
  • ChemSpider ID4883068

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(4-chlorophenyl)ethanone [4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazone
2-{(2E)-2-[1-(4-Chlorophenyl)ethylidene]hydrazino}-4-(4-methylphenyl)-1,3-thiazole [ACD/IUPAC Name]
2-{(2E)-2-[1-(4-Chlorophényl)éthylidène]hydrazino}-4-(4-méthylphényl)-1,3-thiazole [French] [ACD/IUPAC Name]
2-{(2E)-2-[1-(4-Chlorphenyl)ethyliden]hydrazino}-4-(4-methylphenyl)-1,3-thiazol [German] [ACD/IUPAC Name]
Ethanone, 1-(4-chlorophenyl)-, 2-[4-(4-methylphenyl)-2-thiazolyl]hydrazone, (1E)- [ACD/Index Name]
MFCD00501511
1-(4-chlorophenyl)ethanone [4-(4-methylphenyl)-1,3-thiazol-2-yl]hydrazone
2-{(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl}-4-(4-methylphenyl)-1,3-thiazole
36937-59-4 [RN]
ethanone, 1-(4-chlorophenyl)-, [4-(4-methylphenyl)-2-thiazolyl]hydrazone, (1E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04474622 [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: 494.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.9±29.3 °C
    Index of Refraction: 1.646
    Molar Refractivity: 99.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5285.67
    ACD/KOC (pH 5.5): 16044.18
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5339.61
    ACD/KOC (pH 7.4): 16207.92
    Polar Surface Area: 66 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 273.0±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.02809
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4570
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.1206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1829
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8764
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0858 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.702E+005
      Log Koc:  5.756 

 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 = 4.162 (BCF = 1.452e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.437E+007  hours   (1.849E+006 days)
    Half-Life from Model Lake :  4.84E+008  hours   (2.017E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.000468        25.4         1000       
   Water     1.82            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  51.7            1.3e+004     0          
     Persistence Time: 5.65e+003 hr

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