ChemSpider 2D Image | N-(2-Fluorophenyl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide | C18H19F2N3O

N-(2-Fluorophenyl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC18H19F2N3O
  • Average mass331.360 Da
  • Monoisotopic mass331.149628 Da
  • ChemSpider ID1693298

More details:

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

1-Piperazineacetamide, N,4-bis(2-fluorophenyl)- [ACD/Index Name]
N-(2-Fluorophenyl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-[4-(2-fluorophényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-2-[4-(2-fluorphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
N-(2-Fluoro-phenyl)-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-acetamide

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

MLS000047418 [DBID]
SMR000033429 [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: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.1±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 24.41
ACD/KOC (pH 5.5): 251.74
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.45
ACD/KOC (pH 7.4): 726.62
Polar Surface Area: 36 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 259.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  94.17
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2306
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0892  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0879
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0990
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  19.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9093 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.968E+004
      Log Koc:  4.599 

 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 = 1.040 (BCF = 10.97)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+010  hours   (7.846E+008 days)
    Half-Life from Model Lake : 2.054E+011  hours   (8.559E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.45e-006       1.52         1000       
   Water     16.8            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 3.81e+003 hr

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