Found 196 results

Search term: MF = 'C_{21}H_{21}ClN_{4}S'
ChemSpider 2D Image | 4-{(E)-[(2E)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione | C21H21ClN4S

4-{(E)-[(2E)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC21H21ClN4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261898

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-1,2,4-Triazole-3-thione, 4-[[(1E,2E)-2-chloro-3-phenyl-2-propen-1-ylidene]amino]-5-[4-(1,1-dimethylethyl)phenyl]-2,4-dihydro- [ACD/Index Name]
4-{(E)-[(2E)-2-Chlor-3-phenyl-2-propen-1-yliden]amino}-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-{(E)-[(2E)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-5-[4-(2-methyl-2-propanyl)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-{(E)-[(2E)-2-Chloro-3-phényl-2-propén-1-ylidène]amino}-5-[4-(2-méthyl-2-propanyl)phényl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-(4-tert-butylphenyl)-4-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
4H-1,2,4-Triazole-3-thiol, 4-[[(1E,2E)-2-chloro-3-phenyl-2-propen-1-ylidene]amino]-5-[4-(1,1-dimethylethyl)phenyl]-
5-(4-tert-butylphenyl)-4-{[(1E,2E)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
5-(4-tert-butylphenyl)-4-{[(1E,2E)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
613230-75-4 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 3.24E-010 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):  0.001336
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042627 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.848E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -6.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3913
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9587  (months      )
   Biowin4 (Primary Survey Model) :   3.0259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3693
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6316
 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):  4.32E-008 Pa (3.24E-010 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.4 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6775 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+006
      Log Koc:  6.227 

 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 = 4.167 (BCF = 1.467e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+005  hours   (6695 days)
    Half-Life from Model Lake : 1.753E+006  hours   (7.304E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0209          2.36         1000       
   Water     1.43            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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