ChemSpider 2D Image | 4-[(4-Chlorobenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phenyl]methylene}benzohydrazide | C27H29ClN2O3

4-[(4-Chlorobenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phenyl]methylene}benzohydrazide

  • Molecular FormulaC27H29ClN2O3
  • Average mass464.984 Da
  • Monoisotopic mass464.186676 Da
  • ChemSpider ID7867959

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(4-Chlorbenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
4-[(4-Chlorobenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
4-[(4-Chlorobenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chlorophenyl)methoxy]-, 2-[(1E)-[4-(hexyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
4-(4-Chloro-benzyloxy)-benzoic acid (4-hexyloxy-benzylidene)-hydrazide
4-[(4-chlorobenzyl)oxy]-N'-{(E)-[4-(hexyloxy)phenyl]methylidene}benzohydrazide
4-[(4-CHLOROPHENYL)METHOXY]-N-[(4-HEXOXYPHENYL)METHYLIDENEAMINO]BENZAMIDE
4-[(4-CHLOROPHENYL)METHOXY]-N`-[(1E)-[4-(HEXYLOXY)PHENYL]METHYLIDENE]BENZOHYDRAZIDE

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

BAS 01189668 [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: 1.566
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70504.99
ACD/KOC (pH 5.5): 102786.41
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70504.38
ACD/KOC (pH 7.4): 102785.51
Polar Surface Area: 60 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 409.4±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-011 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):  0.0002878
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6663e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7160
   Biowin2 (Non-Linear Model)     :   0.6749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0061
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5969
 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):  3.97E-009 Pa (2.98E-011 mm Hg)
  Log Koa (Koawin est  ): 18.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  755 
       Octanol/air (Koa) model:  8.18E+005 
   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 =  75.4596 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 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    :  5.207E+006
      Log Koc:  6.717 

 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 = 3.781 (BCF = 6045)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+009  hours   (1.274E+008 days)
    Half-Life from Model Lake : 3.335E+010  hours   (1.39E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.018           3.4          1000       
   Water     1.31            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

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