ChemSpider 2D Image | MFCD02224542 | C21H23N5O3S

MFCD02224542

  • Molecular FormulaC21H23N5O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274848

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E,2E)-3-(2-furyl)-2-methyl-2-propen-1-yliden]acetohydrazid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E,2E)-3-(2-furyl)-2-methyl-2-propen-1-ylidene]acetohydrazide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E,2E)-3-(2-furyl)-2-méthyl-2-propén-1-ylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E,2E)-3-(2-furyl)-2-methylprop-2-en-1-ylidene]acetohydrazide
2-{[4-ETHYL-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N'-[(E,2E)-3-(2-FURYL)-2-METHYL-2-PROPENYLIDENE]ACETOHYDRAZIDE
308096-09-5 [RN]
Acetic acid, 2-[[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E,2E)-3-(2-furanyl)-2-methyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
MFCD02224542
2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N'-(3-(furan-2-yl)-2-methylallylidene)acetohydrazide
2-([4-ETHYL-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N'-[(E,2E)-3-(2-FURYL)-2-METHYL-2-PROPENYLIDENE]ACETOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01810882 [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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-014  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  0.8204
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.132E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6769
   Biowin2 (Non-Linear Model)     :   0.3132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2007  (months      )
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2454
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0800
 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):  4.37E-009 Pa (3.28E-011 mm Hg)
  Log Koa (Koawin est  ): 18.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  686 
       Octanol/air (Koa) model:  2.81E+005 
   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 = 155.4095 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  8.562E+006
      Log Koc:  6.933 

 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 = 2.377 (BCF = 238.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.644E+012  hours   (2.351E+011 days)
    Half-Life from Model Lake : 6.157E+013  hours   (2.565E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       4.95e-005       0.261        1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.56            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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