ChemSpider 2D Image | 4-(Heptyloxy)-N'-{(E)-[4-(pentyloxy)phenyl]methylene}benzohydrazide | C26H36N2O3

4-(Heptyloxy)-N'-{(E)-[4-(pentyloxy)phenyl]methylene}benzohydrazide

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID7871284

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(Heptyloxy)-N'-{(E)-[4-(pentyloxy)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
4-(Heptyloxy)-N'-{(E)-[4-(pentyloxy)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
4-(Heptyloxy)-N'-{(E)-[4-(pentyloxy)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-(heptyloxy)-, 2-[(1E)-[4-(pentyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
4-(HEPTYLOXY)-N`-[(1E)-[4-(PENTYLOXY)PHENYL]METHYLIDENE]BENZOHYDRAZIDE
4-(heptyloxy)-N'-{(E)-[4-(pentyloxy)phenyl]methylidene}benzohydrazide
N-[(1E)-2-(4-pentyloxyphenyl)-1-azavinyl](4-heptyloxyphenyl)carboxamide

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

A0634/0029405 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.527
Molar Refractivity: 126.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 538728.50
ACD/KOC (pH 5.5): 440641.50
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 538725.56
ACD/KOC (pH 7.4): 440639.09
Polar Surface Area: 60 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 411.8±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  0.0004223
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  -8.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0261
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9275  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.1781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  5.84E-008 Pa (4.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.4 
       Octanol/air (Koa) model:  1.5E+004 
   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 =  83.2620 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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    :  1.706E+006
      Log Koc:  6.232 

 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 = 2.140 (BCF = 138)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.248E+007  hours   (1.77E+006 days)
    Half-Life from Model Lake : 4.634E+008  hours   (1.931E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.035           3.08         1000       
   Water     1.86            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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