ChemSpider 2D Image | MFCD02021920 | C24H30N6O2S

MFCD02021920

  • Molecular FormulaC24H30N6O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270282

  • Double-bond stereo - Double-bond stereo

More details:

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

303102-81-0 [RN]
Acetic acid, 2-[[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-[4-(diethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD02021920
N'-{(E)-[4-(Diethylamino)phenyl]methylen}-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Diethylamino)phenyl]methylene}-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diéthylamino)phényl]méthylène}-2-{[4-éthyl-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(diethylamino)phenyl]methylidene}-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
N'-{(E)-[4-(diethylamino)phenyl]methylidene}-2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetohydrazide
N'-((E)-[4-(DIETHYLAMINO)PHENYL]METHYLIDENE)-2-([4-ETHYL-5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)ACETOHYDRAZIDE
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01810833 [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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.1773
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -15.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   2.9637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3103
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0054
 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):  3.29E-010 Pa (2.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+003 
       Octanol/air (Koa) model:  3.37E+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 = 224.3641 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  4.985E+006
      Log Koc:  6.698 

 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 = 2.744 (BCF = 554.2)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+014  hours   (1.002E+013 days)
    Half-Life from Model Lake : 2.623E+015  hours   (1.093E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       1.74e-005       1.14         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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