ChemSpider 2D Image | MFCD01589194 | C25H23N5O2S

MFCD01589194

  • Molecular FormulaC25H23N5O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260587

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01589194
N'-[(E)-(3-Methoxyphenyl)methylen]-2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Methoxyphenyl)methylene]-2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Méthoxyphényl)méthylène]-2-{[5-(4-méthylphényl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-methoxyphenyl)methylidene]-2-{[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
(4-Phenyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (3-methoxy-benzylidene)-hydrazide
314288-18-1 [RN]
N'-[(E)-(3-METHOXYPHENYL)METHYLIDENE]-2-([5-(4-METHYLPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)ACETOHYDRAZIDE
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

    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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-016  (Modified Grain method)
    Subcooled liquid VP: 6.46E-013 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):  0.162
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -17.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8444
   Biowin2 (Non-Linear Model)     :   0.7569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4006
 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):  8.61E-011 Pa (6.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+004 
       Octanol/air (Koa) model:  8.79E+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 =  72.5268 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.604E+007
      Log Koc:  7.748 

 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 = 2.831 (BCF = 677.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.708E+016  hours   (1.962E+015 days)
    Half-Life from Model Lake : 5.136E+017  hours   (2.14E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       3.5e-007        3.54         1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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