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


More details:






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]
2-[4-(octyloxy)phenoxy]-N'-[(E)-(2-propoxyphenyl)methylidene]acetohydrazide
N-[(1E)-2-(2-propoxyphenyl)-1-azavinyl]-2-(4-octyloxyphenoxy)acetamide

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

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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