ChemSpider 2D Image | N'-{(E)-[4-(3-Fluoropropoxy)phenyl]methylene}-4-(2-methyl-2-propanyl)benzohydrazide | C21H25FN2O2

N'-{(E)-[4-(3-Fluoropropoxy)phenyl]methylene}-4-(2-methyl-2-propanyl)benzohydrazide

  • Molecular FormulaC21H25FN2O2
  • Average mass356.434 Da
  • Monoisotopic mass356.190002 Da
  • ChemSpider ID7907802

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[(1E)-[4-(3-fluoropropoxy)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(3-Fluoropropoxy)phenyl]methylene}-4-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(3-Fluoropropoxy)phényl]méthylène}-4-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(3-Fluorpropoxy)phenyl]methylen}-4-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
4-(TERT-BUTYL)-N'-((E)-(4-(3-FLUOROPROPOXY)PHENYL)METHYLIDENE)BENZENECARBOHYDRAZIDE
4-(tert-butyl)-N'-{(E)-[4-(3-fluoropropoxy)phenyl]methylidene}benzenecarbohydrazide
477862-38-7 [RN]
4-tert-butyl-N'-[(1E)-[4-(3-fluoropropoxy)phenyl]methylidene]benzohydrazide
MFCD02082802 [MDL number]

    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: 1.528
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1616.10
    ACD/KOC (pH 5.5): 6890.01
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1616.09
    ACD/KOC (pH 7.4): 6889.95
    Polar Surface Area: 51 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 35.7±7.0 dyne/cm
    Molar Volume: 332.4±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-008 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):  0.07762
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -7.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5258
   Biowin2 (Non-Linear Model)     :   0.1783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1412  (months      )
   Biowin4 (Primary Survey Model) :   3.2572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1374
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2112
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8451 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.356E+005
      Log Koc:  5.372 

 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 = 3.685 (BCF = 4839)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+006  hours   (1.799E+005 days)
    Half-Life from Model Lake :  4.71E+007  hours   (1.963E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0143          5.48         1000       
   Water     3.51            1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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