ChemSpider 2D Image | 4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N'-[(E)-(4-cyanophenyl)methylene]butanehydrazide | C28H37N3O2

4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N'-[(E)-(4-cyanophenyl)methylene]butanehydrazide

  • Molecular FormulaC28H37N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5283268

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N'-[(E)-(4-cyanophenyl)methylene]butanehydrazide [ACD/IUPAC Name]
4-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]-N'-[(E)-(4-cyanophényl)méthylène]butanehydrazide [French] [ACD/IUPAC Name]
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N'-[(E)-(4-cyanphenyl)methylen]butanhydrazid [German] [ACD/IUPAC Name]
Butanoic acid, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-, 2-[(1E)-(4-cyanophenyl)methylene]hydrazide [ACD/Index Name]

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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.1E-010 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):  0.0003618
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6055
   Biowin2 (Non-Linear Model)     :   0.5246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0799
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6368
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 17.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  8.09E+004 
   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 =  63.1252 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 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    :  5.677E+006
      Log Koc:  6.754 

 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 = 4.190 (BCF = 1.548e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.927E+008  hours   (2.47E+007 days)
    Half-Life from Model Lake : 6.466E+009  hours   (2.694E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00932         4.07         1000       
   Water     0.705           4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  53.5            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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