ChemSpider 2D Image | MFCD03220426 | C28H29N5O2S

MFCD03220426

  • Molecular FormulaC28H29N5O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261385

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD03220426
N'-[(E)-(4-Isopropylphenyl)methylen]-2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphenyl)methylene]-2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Isopropylphényl)méthylène]-2-{[5-(4-méthoxyphényl)-4-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-isopropylphenyl)methylidene]-2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
[5-(4-Methoxy-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (4-isopropyl-benzylidene)-hydrazide
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
2-{[5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-{(E)-[4-(propan-2-yl)phenyl]methylidene}acetohydrazide
488862-13-1 [RN]
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    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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-017  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.004988
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -17.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7509
   Biowin2 (Non-Linear Model)     :   0.3355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8872  (months      )
   Biowin4 (Primary Survey Model) :   3.0669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4078
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7638
 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):  1.56E-011 Pa (1.17E-013 mm Hg)
  Log Koa (Koawin est  ): 23.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+005 
       Octanol/air (Koa) model:  1.27E+011 
   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 =  41.3256 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.106 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    :  2.768E+008
      Log Koc:  8.442 

 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 = 3.952 (BCF = 8951)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+016  hours   (1.053E+015 days)
    Half-Life from Model Lake : 2.756E+017  hours   (1.148E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       2.44e-006       6.21         1000       
   Water     2.3             1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  48              1.3e+004     0          
     Persistence Time: 5.29e+003 hr

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