ChemSpider 2D Image | N-(4-{[2-(4-Fluorobenzoyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide | C21H22FN3O3

N-(4-{[2-(4-Fluorobenzoyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID916010

More details:

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

Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-(4-fluorobenzoyl)hydrazide [ACD/Index Name]
N-(4-{[2-(4-Fluorbenzoyl)hydrazino]carbonyl}phenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4-{[2-(4-Fluorobenzoyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4-{[2-(4-Fluorobenzoyl)hydrazino]carbonyl}phényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
443635-64-1 [RN]
Cyclohexanecarboxylic acid {4-[N'-(4-fluoro-benzoyl)-hydrazinocarbonyl]-phenyl}-amide
cyclohexyl-N-(4-{N-[(4-fluorophenyl)carbonylamino]carbamoyl}phenyl)carboxamide
MFCD03542149
N-[4-({2-[(4-fluorophenyl)carbonyl]hydrazinyl}carbonyl)phenyl]cyclohexanecarboxamide
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide

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

BAS 04382657 [DBID]
ZINC00781768 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 692.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.4±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.05
    ACD/KOC (pH 5.5): 581.06
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.98
    ACD/KOC (pH 7.4): 580.22
    Polar Surface Area: 87 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 297.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  2.229
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -15.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8907  (months      )
   Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4807
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0558
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 18.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  1.62E+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 =  39.9465 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.213 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    :  6708
      Log Koc:  3.827 

 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 = 2.221 (BCF = 166.5)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+013  hours   (2.086E+012 days)
    Half-Life from Model Lake : 5.461E+014  hours   (2.276E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.000154        6.43         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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