ChemSpider 2D Image | N'-[(1Z)-1-(4-Fluorophenyl)ethylidene]-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide | C22H25FN2O


  • Molecular FormulaC22H25FN2O
  • Average mass352.445 Da
  • Monoisotopic mass352.195099 Da
  • ChemSpider ID17519884
  • Double-bond stereo - Double-bond stereo

More details:

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

Cyclopropanecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-, 2-[(1Z)-1-(4-fluorophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1Z)-1-(4-Fluorophenyl)ethylidene]-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide [ACD/IUPAC Name]
N'-[(1Z)-1-(4-Fluorophényl)éthylidène]-2-[4-(2-méthyl-2-propanyl)phényl]cyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(1Z)-1-(4-Fluorphenyl)ethyliden]-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropancarbohydrazid [German] [ACD/IUPAC Name]
2-(4-tert-Butyl-phenyl)-cyclopropanecarboxylic acid [1-(4-fluoro-phenyl)-ethylidene]-hydrazide
328941-65-7 [RN]

    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: 1.572
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3039.23
    ACD/KOC (pH 5.5): 10828.19
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3039.25
    ACD/KOC (pH 7.4): 10828.26
    Polar Surface Area: 41 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 36.7±7.0 dyne/cm
    Molar Volume: 312.6±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) =  6.58
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
        Subcooled liquid VP: 8.32E-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):  0.01439
           log Kow used: 6.58 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.04826 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.06E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.448E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.58  (KowWin est)
      Log Kaw used:  -7.606  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.186
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3595
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7264  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1307  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1616
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7418
     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):  1.11E-005 Pa (8.32E-008 mm Hg)
      Log Koa (Koawin est  ): 14.186
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.27 
           Octanol/air (Koa) model:  37.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.907 
           Mackay model           :  0.956 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.9685 E-12 cm3/molecule-sec
          Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.575 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.125E+006
          Log Koc:  6.327 
     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 = 4.366 (BCF = 2.325e+004)
           log Kow used: 6.58 (estimated)
     Volatilization from Water:
        Henry LC:  6.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.814E+006  hours   (7.558E+004 days)
        Half-Life from Model Lake : 1.979E+007  hours   (8.245E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              93.54  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.76  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       0.00715         17.2         1000       
       Water     0.796           4.32e+003    1000       
       Soil      53.6            8.64e+003    1000       
       Sediment  45.6            3.89e+004    0          
         Persistence Time: 1.37e+004 hr

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