ChemSpider 2D Image | MFCD00472778 | C23H24N2O3

MFCD00472778

  • Molecular FormulaC23H24N2O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268651

  • Double-bond stereo - Double-bond stereo

More details:

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

303086-90-0 [RN]
Acetic acid, 2-(2-naphthalenyloxy)-, 2-[(1E)-(4-butoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD00472778
N'-[(E)-(4-Butoxyphenyl)methylen]-2-(2-naphthyloxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphenyl)methylene]-2-(2-naphthyloxy)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Butoxyphényl)méthylène]-2-(2-naphtyloxy)acétohydrazide [French] [ACD/IUPAC Name]
N'-(4-Butoxybenzylidene)-2-(naphthalen-2-yloxy)acetohydrazide
N-[(1E)-2-(4-butoxyphenyl)-1-azavinyl]-2-(2-naphthyloxy)acetamide
N'-[(E)-(4-butoxyphenyl)methylidene]-2-(naphthalen-2-yloxy)acetohydrazide
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0201/0008957 [DBID]
AG-205/07699044 [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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-012  (Modified Grain method)
    Subcooled liquid VP: 8.1E-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):  0.1177
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9406
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1179
 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):  1.08E-007 Pa (8.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.8 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.9352 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.801E+005
      Log Koc:  5.833 

 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 = 3.412 (BCF = 2581)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+009  hours   (4.733E+007 days)
    Half-Life from Model Lake : 1.239E+010  hours   (5.164E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00695         1.03         1000       
   Water     6.89            900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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