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Search term: MF = 'C_{22}H_{26}N_{6}OS'
ChemSpider 2D Image | N'-{(Z)-[4-(Dimethylamino)phenyl]methylene}-2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide | C22H26N6OS

N'-{(Z)-[4-(Dimethylamino)phenyl]methylene}-2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

  • Molecular FormulaC22H26N6OS
  • Average mass422.546 Da
  • Monoisotopic mass422.188873 Da
  • ChemSpider ID12259356

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1Z)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(Z)-[4-(Dimethylamino)phenyl]methylen}-2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazid [German] [ACD/IUPAC Name]
N'-{(Z)-[4-(Dimethylamino)phenyl]methylene}-2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide [ACD/IUPAC Name]
N'-{(Z)-[4-(Diméthylamino)phényl]méthylène}-2-{[4-éthyl-5-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétohydrazide [French] [ACD/IUPAC Name]
(4-Ethyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (4-dimethylamino-benzylidene)-hydrazide
489463-08-3 [RN]
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-{(1Z)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[4-ethyl-5-(4-methylphenyl)(1,2,4-triazol-3-ylthio)]acetamide
N'-{(Z)-[4-(dimethylamino)phenyl]methylidene}-2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1047.67
ACD/KOC (pH 5.5): 5042.24
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1054.80
ACD/KOC (pH 7.4): 5076.60
Polar Surface Area: 101 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 349.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-014  (Modified Grain method)
    Subcooled liquid VP: 2.1E-011 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):  0.9265
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3958
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9357  (months      )
   Biowin4 (Primary Survey Model) :   2.8816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4323
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5276
 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):  2.8E-009 Pa (2.1E-011 mm Hg)
  Log Koa (Koawin est  ): 18.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  9.84E+005 
   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 = 216.6708 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 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    :  3.038E+006
      Log Koc:  6.483 

 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 = 2.347 (BCF = 222.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+013  hours   (9.003E+011 days)
    Half-Life from Model Lake : 2.357E+014  hours   (9.821E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       2.07e-005       1.18         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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