ChemSpider 2D Image | 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-N'-[(E)-(2,3-dimethoxyphenyl)methylene]propanehydrazide | C26H36N2O4


  • Molecular FormulaC26H36N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266209
  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-[(1E)-(2,3-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,3-Dimethoxyphenyl)methylen]-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanhydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2,3-Dimethoxyphenyl)methylene]-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanehydrazide [ACD/IUPAC Name]
N'-[(E)-(2,3-Diméthoxyphényl)méthylène]-3-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanehydrazide [French] [ACD/IUPAC Name]

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

AH-487/40687064 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  0.2291
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -13.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6042
   Biowin2 (Non-Linear Model)     :   0.3292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0197
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5721
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 18.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  1.55E+006 
   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 =  75.0675 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.736E+006
      Log Koc:  6.437 

 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 = 2.865 (BCF = 732.1)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+012  hours   (8.154E+010 days)
    Half-Life from Model Lake : 2.135E+013  hours   (8.895E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       6.77e-005       3.42         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.4            3.89e+004    0          
     Persistence Time: 1.01e+004 hr


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