ChemSpider 2D Image | MFCD02077449 | C23H20ClN5O2S

MFCD02077449

  • Molecular FormulaC23H20ClN5O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274419

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methyl-2-furyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-{[5-(4-Chlorophényl)-4-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-méthyl-2-furyl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[5-(4-CHLOROPHENYL)-4-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N'-[(E)-(5-METHYL-2-FURYL)METHYLIDENE]ACETOHYDRAZIDE
2-{[5-(4-Chlorphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methyl-2-furyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
MFCD02077449
[5-(4-Chloro-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (5-methyl-furan-2-ylmethylene)-hydrazide
2-([5-(4-CHLOROPHENYL)-4-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N'-[(E)-(5-METHYL-2-FURYL)METHYLIDENE]ACETOHYDRAZIDE
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylfuran-2-yl)methylidene]acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01810174 [DBID]

    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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-012 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):  0.05569
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -16.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   2.8731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4632
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2050
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 21.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  1.92E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.6489 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.12E+008
      Log Koc:  8.049 

 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 = 3.201 (BCF = 1588)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.444E+015  hours   (1.435E+014 days)
    Half-Life from Model Lake : 3.757E+016  hours   (1.565E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.78e-006       1.76         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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