ChemSpider 2D Image | N-(4-Cyanophenyl)-2-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}acetamide | C21H21FN4O3

N-(4-Cyanophenyl)-2-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}acetamide

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID3603002

More details:






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

Acetamide, N-(4-cyanophenyl)-2-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy]- [ACD/Index Name]
N-(4-Cyanophenyl)-2-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}acetamide [ACD/IUPAC Name]
N-(4-Cyanophényl)-2-{2-[4-(2-fluorophényl)-1-pipérazinyl]-2-oxoéthoxy}acétamide [French] [ACD/IUPAC Name]
N-(4-Cyanphenyl)-2-{2-[4-(2-fluorphenyl)-1-piperazinyl]-2-oxoethoxy}acetamid [German] [ACD/IUPAC Name]
754995-26-1 [RN]
N-(4-cyanophenyl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]acetamide
N-(4-cyanophenyl)-2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}acetamide
N-(4-Cyano-phenyl)-2-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethoxy}-acetamide

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

ZINC04676371 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.2±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.55
ACD/KOC (pH 5.5): 270.50
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.55
ACD/KOC (pH 7.4): 270.54
Polar Surface Area: 86 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 296.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 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):  33.88
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -14.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0765
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8233
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  1.91E+004 
   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 = 105.9944 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 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    :  1652
      Log Koc:  3.218 

 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 = 0.845 (BCF = 6.994)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.62E+013  hours   (1.508E+012 days)
    Half-Life from Model Lake : 3.949E+014  hours   (1.646E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.95e-006       2.42         1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement