ChemSpider 2D Image | N'-{(E)-[4-(4-Fluorophenyl)-1H-pyrazol-3-yl]methylene}dodecanehydrazide | C22H31FN4O

N'-{(E)-[4-(4-Fluorophenyl)-1H-pyrazol-3-yl]methylene}dodecanehydrazide

  • Molecular FormulaC22H31FN4O
  • Average mass386.506 Da
  • Monoisotopic mass386.248199 Da
  • ChemSpider ID12595636

  • Double-bond stereo - Double-bond stereo

More details:

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

Dodecanoic acid, 2-[(1E)-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(4-Fluorophenyl)-1H-pyrazol-3-yl]methylene}dodecanehydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(4-Fluorophényl)-1H-pyrazol-3-yl]méthylène}dodécanehydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(4-Fluorphenyl)-1H-pyrazol-3-yl]methylen}dodecanhydrazid [German] [ACD/IUPAC Name]
(E)-N'-((4-(4-fluorophenyl)-1H-pyrazol-3-yl)methylene)dodecanehydrazide
351158-96-8 [RN]
Dodecanoic acid [4-(4-fluoro-phenyl)-1H-pyrazol-3-ylmethylene]-hydrazide
MFCD01922891
N-[(E)-[4-(4-FLUOROPHENYL)-1H-PYRAZOL-3-YL]METHYLIDENEAMINO]DODECANAMIDE
N`-[(1E)-[4-(4-FLUOROPHENYL)-1H-PYRAZOL-3-YL]METHYLIDENE]DODECANEHYDRAZIDE
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    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: 1.555
    Molar Refractivity: 111.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.78
    ACD/LogD (pH 5.5): 6.63
    ACD/BCF (pH 5.5): 64548.90
    ACD/KOC (pH 5.5): 96493.17
    ACD/LogD (pH 7.4): 6.63
    ACD/BCF (pH 7.4): 64530.12
    ACD/KOC (pH 7.4): 96465.10
    Polar Surface Area: 70 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 347.7±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.03957
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1380
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2364  (months      )
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1055
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2546
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 15.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  1.57E+003 
   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 =  81.1844 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.581 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    :  1.359E+006
      Log Koc:  6.133 

 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 = 2.783 (BCF = 606.7)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+008  hours   (1.903E+007 days)
    Half-Life from Model Lake : 4.983E+009  hours   (2.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0215          3.16         1000       
   Water     3.32            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 4.04e+003 hr

    Click to predict properties on the Chemicalize site


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