ChemSpider 2D Image | N'-(2,4-Dimethoxybenzylidene)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide | C21H23N5O3S

N'-(2,4-Dimethoxybenzylidene)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1162107

More details:

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

Acetic acid, 2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-, 2-[(2,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-(2,4-Dimethoxybenzyliden)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-(2,4-Dimethoxybenzylidene)-2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide [ACD/IUPAC Name]
N'-(2,4-Diméthoxybenzylidène)-2-[(4-éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 118.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.61
ACD/KOC (pH 5.5): 2212.74
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.58
ACD/KOC (pH 7.4): 2212.50
Polar Surface Area: 116 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 336.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  2.687
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.314E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9369
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.3930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4932
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 18.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  1.33E+006 
   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 = 215.6644 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  2.083E+006
      Log Koc:  6.319 

 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 = 1.913 (BCF = 81.83)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+014  hours   (4.534E+012 days)
    Half-Life from Model Lake : 1.187E+015  hours   (4.946E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       4.64e-006       1.19         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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