ChemSpider 2D Image | N-(6-Fluoro-2-pyridinyl)-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexanecarboxamide | C25H33FN4O2

N-(6-Fluoro-2-pyridinyl)-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexanecarboxamide

  • Molecular FormulaC25H33FN4O2
  • Average mass440.553 Da
  • Monoisotopic mass440.258759 Da
  • ChemSpider ID8653833

More details:

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

Cyclohexanecarboxamide, N-(6-fluoro-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
N-(6-Fluor-2-pyridinyl)-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(6-Fluoro-2-pyridinyl)-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-(6-Fluoro-2-pyridinyl)-N-{2-[4-(2-méthoxyphényl)-1-pipérazinyl]éthyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 603.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 4.80
ACD/KOC (pH 5.5): 38.72
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 115.72
ACD/KOC (pH 7.4): 934.35
Polar Surface Area: 49 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 370.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-009 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):  0.09413
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4952
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7987
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 20.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  6.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.0834 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.514 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.319E+005
      Log Koc:  5.969 

 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 = 3.140 (BCF = 1381)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+014  hours   (5.5E+012 days)
    Half-Life from Model Lake :  1.44E+015  hours   (6E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       9.16e-009       0.95         1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.45e+003 hr

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