ChemSpider 2D Image | 2-({4-Allyl-5-[(1-naphthylamino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(2-methoxyphenyl)methylene]acetohydrazide | C26H26N6O2S

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

  • Molecular FormulaC26H26N6O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267176

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({4-Allyl-5-[(1-naphthylamino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(2-methoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-({4-Allyl-5-[(1-naphthylamino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(2-methoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-({4-Allyl-5-[(1-naphtylamino)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(2-méthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[(1-naphthalenylamino)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(2-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
[4-Allyl-5-(naphthalen-1-ylaminomethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (2-methoxy-benzylidene)-hydrazide
570418-71-2 [RN]
HDPXICRXEIIDHW-LQKURTRISA-N
N-[(2-METHOXYPHENYL)METHYLIDENEAMINO]-2-[[5-[(NAPHTHALEN-1-YLAMINO)METHYL]-4-PROP-2-ENYL-1,2,4-TRIAZOL-3-YL]SULFANYL]ACETAMIDE
N'-[(E)-(2-methoxyphenyl)methylidene]-2-({5-[(naphthalen-1-ylamino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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

AK-968/40593612 [DBID]

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

    No predicted properties have been calculated for this compound.

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-016  (Modified Grain method)
    Subcooled liquid VP: 1.75E-013 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):  0.2658
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -18.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4141
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9308  (months      )
   Biowin4 (Primary Survey Model) :   3.1144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5552
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5359
 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):  2.33E-011 Pa (1.75E-013 mm Hg)
  Log Koa (Koawin est  ): 22.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  5.35E+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 = 275.6311 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.940 Min
   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    :  1.532E+008
      Log Koc:  8.185 

 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 = 2.470 (BCF = 295.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.726E+016  hours   (3.636E+015 days)
    Half-Life from Model Lake :  9.52E+017  hours   (3.967E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       8.18e-007       0.895        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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