ChemSpider 2D Image | 2-[4-(Octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylene]acetohydrazide | C26H36N2O4

2-[4-(Octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID7869464
  • Double-bond stereo - Double-bond stereo


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

2-[4-(Octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(Octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[4-(Octyloxy)phénoxy]-N'-[(E)-(2-propoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-(octyloxy)phenoxy]-, 2-[(1E)-(2-propoxyphenyl)methylene]hydrazide [ACD/Index Name]
(4-Octyloxy-phenoxy)-acetic acid (2-propoxy-benzylidene)-hydrazide
2-(4-octoxyphenoxy)-N-[(E)-(2-propoxyphenyl)methylideneamino]acetamide
2-[4-(octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylidene]acetohydrazide
2-[4-(OCTYLOXY)PHENOXY]-N`-[(1E)-(2-PROPOXYPHENYL)METHYLIDENE]ACETOHYDRAZIDE
339207-44-2 [RN]
N-[(1E)-2-(2-propoxyphenyl)-1-azavinyl]-2-(4-octyloxyphenoxy)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0146/0006458 [DBID]
AG-205/07663031 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.524
    Molar Refractivity: 128.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 8.07
    ACD/LogD (pH 5.5): 6.82
    ACD/BCF (pH 5.5): 90403.62
    ACD/KOC (pH 5.5): 122805.32
    ACD/LogD (pH 7.4): 6.82
    ACD/BCF (pH 7.4): 90401.53
    ACD/KOC (pH 7.4): 122802.49
    Polar Surface Area: 69 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 418.2±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  7.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  582.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  251.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.41E-013  (Modified Grain method)
        Subcooled liquid VP: 2.13E-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):  0.001233
           log Kow used: 7.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00098235 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.32E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.484E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.19  (KowWin est)
      Log Kaw used:  -9.867  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.057
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0420
       Biowin2 (Non-Linear Model)     :   0.9952
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5381
       Biowin6 (MITI Non-Linear Model):   0.3389
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4228
     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):  2.84E-008 Pa (2.13E-010 mm Hg)
      Log Koa (Koawin est  ): 17.057
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  106 
           Octanol/air (Koa) model:  2.8E+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 =  84.6326 E-12 cm3/molecule-sec
          Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.517 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    :  7.702E+006
          Log Koc:  6.887 
    
     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 = 3.048 (BCF = 1116)
           log Kow used: 7.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.702E+008  hours   (1.542E+007 days)
        Half-Life from Model Lake : 4.038E+009  hours   (1.683E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.91  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.13  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       0.0264          3.03         1000       
       Water     1.92            900          1000       
       Soil      33.8            1.8e+003     1000       
       Sediment  64.3            8.1e+003     0          
         Persistence Time: 3.39e+003 hr
    
    
    
    
                        

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