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Search term: MF = 'C_{21}H_{22}N_{6}O_{2}S'
ChemSpider 2D Image | 2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(6-methyl-2-pyridinyl)methylene]acetohydrazide | C21H22N6O2S

2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(6-methyl-2-pyridinyl)methylene]acetohydrazide

  • Molecular FormulaC21H22N6O2S
  • Average mass422.503 Da
  • Monoisotopic mass422.152496 Da
  • ChemSpider ID7883866

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(6-methyl-2-pyridinyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(6-methyl-2-pyridinyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-{[4-Allyl-5-(phénoxyméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(6-méthyl-2-pyridinyl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(phenoxymethyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(6-methyl-2-pyridinyl)methylene]hydrazide [ACD/Index Name]
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid (6-methyl-pyridin-2-ylmethylene)-hydrazide
570417-74-2 [RN]
KFOZOYIZNBNQLF-LPYMAVHISA-N
N'-[(E)-(6-methylpyridin-2-yl)methylidene]-2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
N-[(E)-(6-methylpyridin-2-yl)methylideneamino]-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

AK-968/40330907 [DBID]

    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: 1.637
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.23
    ACD/KOC (pH 5.5): 1340.64
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.37
    ACD/KOC (pH 7.4): 1341.78
    Polar Surface Area: 120 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 335.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-014  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  128.8
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -16.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9404  (months      )
   Biowin4 (Primary Survey Model) :   3.2329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2239
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  4.75E-009 Pa (3.56E-011 mm Hg)
  Log Koa (Koawin est  ): 19.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  632 
       Octanol/air (Koa) model:  1.99E+007 
   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 =  69.8669 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 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    :  9.117E+006
      Log Koc:  6.960 

 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 = 1.587 (BCF = 38.61)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.268E+015  hours   (1.778E+014 days)
    Half-Life from Model Lake : 4.656E+016  hours   (1.94E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       6.6e-008        3.17         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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