ChemSpider 2D Image | 5-[2-(3-Fluorobenzoyl)hydrazino]-N-(4-isopropylphenyl)-3-methyl-5-oxopentanamide | C22H26FN3O3

5-[2-(3-Fluorobenzoyl)hydrazino]-N-(4-isopropylphenyl)-3-methyl-5-oxopentanamide

  • Molecular FormulaC22H26FN3O3
  • Average mass399.458 Da
  • Monoisotopic mass399.195831 Da
  • ChemSpider ID2738346

More details:

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

5-[2-(3-Fluorbenzoyl)hydrazino]-N-(4-isopropylphenyl)-3-methyl-5-oxopentanamid [German] [ACD/IUPAC Name]
5-[2-(3-Fluorobenzoyl)hydrazino]-N-(4-isopropylphenyl)-3-methyl-5-oxopentanamide [ACD/IUPAC Name]
5-[2-(3-Fluorobenzoyl)hydrazino]-N-(4-isopropylphényl)-3-méthyl-5-oxopentanamide [French] [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 2-[3-methyl-5-[[4-(1-methylethyl)phenyl]amino]-1,5-dioxopentyl]hydrazide [ACD/Index Name]
5-[2-(3-fluorobenzoyl)hydrazinyl]-3-methyl-5-oxo-N-(4-propan-2-ylphenyl)pentanamide
5-[N'-(3-Fluoro-benzoyl)-hydrazino]-3-methyl-5-oxo-pentanoic acid (4-isopropyl-phenyl)-amide
5-{2-[(3-fluorophenyl)carbonyl]hydrazinyl}-3-methyl-5-oxo-N-[4-(propan-2-yl)phenyl]pentanamide
756487-99-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 663.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±3.0 kJ/mol
    Flash Point: 355.1±31.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.28
    ACD/KOC (pH 5.5): 745.25
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.04
    ACD/KOC (pH 7.4): 742.76
    Polar Surface Area: 87 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 333.9±3.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-015  (Modified Grain method)
    Subcooled liquid VP: 2.1E-012 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):  2.4
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.760E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0122
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7804  (months      )
   Biowin4 (Primary Survey Model) :   3.4218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5999
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9292
 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):  2.8E-010 Pa (2.1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  1.24E+006 
   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 =  38.7023 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 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    :  2.137E+004
      Log Koc:  4.330 

 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 = 2.103 (BCF = 126.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.546E+013  hours   (2.311E+012 days)
    Half-Life from Model Lake :  6.05E+014  hours   (2.521E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.89e-005       6.63         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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