2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(E)-(2,4-dimethoxyphenyl)methylene]acetohydrazide

Molecular FormulaC₂₄H₂₈N₆O₃S
Average mass480.582 Da
Monoisotopic mass480.194366 Da
ChemSpider ID7938018

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(E)-(2,4-dimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]

2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(E)-(2,4-dimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]

2-[(4-Allyl-5-{[(4-méthylphényl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(E)-(2,4-diméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]

Acetic acid, 2-[[5-[[(4-methylphenyl)amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(2,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]

[4-Allyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (2,4-dimethoxy-benzylidene)-hydrazide

2-{[4-allyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2,4-dimethoxybenzylidene)acetohydrazide

570418-82-5 [RN]

MCQIFWBCXMEXCU-VULFUBBASA-N

N-[(2,4-DIMETHOXYPHENYL)METHYLIDENEAMINO]-2-[[5-[(4-METHYLANILINO)METHYL]-4-PROP-2-ENYL-1,2,4-TRIAZOL-3-YL]SULFANYL]ACETAMIDE

N'-[(E)-(2,4-dimethoxyphenyl)methylidene]-2-{[5-{[(4-methylphenyl)amino]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

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

AK-968/40593094 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.614
Molar Refractivity:	135.4±0.5 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	12
#Rule of 5 Violations:	0

ACD/LogP:	4.70
ACD/LogD (pH 5.5):	4.07
ACD/BCF (pH 5.5):	724.62
ACD/KOC (pH 5.5):	3872.49
ACD/LogD (pH 7.4):	4.07
ACD/BCF (pH 7.4):	729.61
ACD/KOC (pH 7.4):	3899.19
Polar Surface Area:	128 Å²
Polarizability:	53.7±0.5 10^-24cm³
Surface Tension:	46.2±7.0 dyne/cm
Molar Volume:	388.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-015  (Modified Grain method)
    Subcooled liquid VP: 1.56E-012 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):  0.8526
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -18.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8111  (months      )
   Biowin4 (Primary Survey Model) :   3.1317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3331
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4275
 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):  2.08E-010 Pa (1.56E-012 mm Hg)
  Log Koa (Koawin est  ): 21.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+004 
       Octanol/air (Koa) model:  2.25E+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 = 250.6193 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.603E+006
      Log Koc:  6.415 

 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 = 2.049 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+017  hours   (5.402E+015 days)
    Half-Life from Model Lake : 1.414E+018  hours   (5.893E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       5.72e-008       0.981        1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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2-[(4-Allyl-5-{[(4-methylphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(E)-(2,4-dimethoxyphenyl)methylene]acetohydrazide

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