ChemSpider 2D Image | MFCD00351504 | C23H30N2O3

MFCD00351504

  • Molecular FormulaC23H30N2O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281961

  • Double-bond stereo - Double-bond stereo

More details:

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

295361-22-7 [RN]
Acetic acid, 2-[5-methyl-2-(1-methylethyl)phenoxy]-, 2-[(1E)-(4-butoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD00351504
N'-[(E)-(4-Butoxyphenyl)methylen]-2-(2-isopropyl-5-methylphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphenyl)methylene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphényl)méthylène]-2-(2-isopropyl-5-méthylphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(4-butoxyphenyl)methylidene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide
N'-[(E)-(4-butoxyphenyl)methylidene]-2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
acetic acid, [5-methyl-2-(1-methylethyl)phenoxy]-, [(1E)-(4-butoxyphenyl)methylene]hydrazide
N'-[(1E)-(4-butoxyphenyl)methylene]-2-(2-isopropyl-5-methylphenoxy)acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32619038 [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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-009 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):  0.02124
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.649E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2430
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3484
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9011 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.001E+005
      Log Koc:  5.699 

 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 = 4.049 (BCF = 1.119e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.205E+007  hours   (2.169E+006 days)
    Half-Life from Model Lake : 5.678E+008  hours   (2.366E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0132          2.14         1000       
   Water     3.02            900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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