ChemSpider 2D Image | 5-(Diethylammonio)-2-{(E)-[({[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}phenolate | C24H30N6O2S

5-(Diethylammonio)-2-{(E)-[({[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}phenolate

  • Molecular FormulaC24H30N6O2S
  • Average mass466.599 Da
  • Monoisotopic mass466.215088 Da
  • ChemSpider ID7892999

  • Double-bond stereo - Double-bond stereo

More details:

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

5-(Diethylammonio)-2-{(E)-[({[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}phenolat [German] [ACD/IUPAC Name]
5-(Diethylammonio)-2-{(E)-[({[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazono]methyl}phenolate [ACD/IUPAC Name]
5-(Diéthylammonio)-2-{(E)-[(2-{[4-éthyl-5-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)hydrazono]méthyl}phénolate [French] [ACD/IUPAC Name]
Benzenaminium, N,N-diethyl-4-[(E)-[2-[2-[[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]hydrazinylidene]methyl]-3-hydroxy-, inner salt [ACD/Index Name]
497244-70-9 [RN]
5-(diethylammonio)-2-{(E)-[2-({[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)hydrazinylidene]methyl}phenolate
5-(diethylazaniumyl)-2-[(E)-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
Acetic acid, 2-[[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazide
N'-{(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylene}-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:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2095.85
ACD/KOC (pH 5.5): 8069.46
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1975.51
ACD/KOC (pH 7.4): 7606.12
Polar Surface Area: 125 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-017  (Modified Grain method)
    Subcooled liquid VP: 3.2E-014 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):  0.08818
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8948  (months      )
   Biowin4 (Primary Survey Model) :   2.8577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4085
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2995
 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):  4.27E-012 Pa (3.2E-014 mm Hg)
  Log Koa (Koawin est  ): 23.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+005 
       Octanol/air (Koa) model:  3.98E+010 
   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 = 231.9881 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  1.875E+007
      Log Koc:  7.273 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+017  hours   (5.166E+015 days)
    Half-Life from Model Lake : 1.353E+018  hours   (5.636E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       2.57e-006       1.11         1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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