ChemSpider 2D Image | 4-Cyano-2-fluoro-N-[4-(1-piperidinyl)phenyl]benzamide | C19H18FN3O

4-Cyano-2-fluoro-N-[4-(1-piperidinyl)phenyl]benzamide

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID588303

More details:






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

4-Cyan-2-fluor-N-[4-(1-piperidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-[4-(1-piperidinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Cyano-2-fluoro-N-[4-(1-pipéridinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-cyano-2-fluoro-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
(4-cyano-2-fluorophenyl)-N-(4-piperidylphenyl)carboxamide
443125-97-1 [RN]
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
4-Cyano-2-fluoro-N-(4-piperidin-1-yl-phenyl)-benzamide
4-cyano-2-fluoro-N-[4-(piperidin-1-yl)phenyl]benzamide
AC1LDULZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00038365 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.2±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 89.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 111.41
ACD/KOC (pH 5.5): 887.02
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.13
ACD/KOC (pH 7.4): 1418.19
Polar Surface Area: 56 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 254.4±5.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  1.917
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -11.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0955
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6862  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0747
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5641 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7591
      Log Koc:  3.880 

 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 = 2.369 (BCF = 233.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.659E+009  hours   (1.941E+008 days)
    Half-Life from Model Lake : 5.082E+010  hours   (2.118E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       2.06e-005       2.5          1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.1e+003 hr




                    

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