ChemSpider 2D Image | N-(4-Chloro-2-fluorophenyl)-2-[4-(cyclopropylcarbonyl)-1-piperazinyl]acetamide | C16H19ClFN3O2

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

  • Molecular FormulaC16H19ClFN3O2
  • Average mass339.792 Da
  • Monoisotopic mass339.114990 Da
  • ChemSpider ID7493343

More details:






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

1-Piperazineacetamide, N-(4-chloro-2-fluorophenyl)-4-(cyclopropylcarbonyl)- [ACD/Index Name]
N-(4-Chlor-2-fluorphenyl)-2-[4-(cyclopropylcarbonyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophenyl)-2-[4-(cyclopropylcarbonyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-fluorophényl)-2-[4-(cyclopropylcarbonyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.87
ACD/KOC (pH 5.5): 295.23
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 297.01
Polar Surface Area: 53 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 243.8±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  1355
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1916
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7177
 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):  5.33E-006 Pa (4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7499 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2918
      Log Koc:  3.465 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.868E+010  hours   (1.612E+009 days)
    Half-Life from Model Lake :  4.22E+011  hours   (1.758E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.33e-006       2.14         1000       
   Water     49              4.32e+003    1000       
   Soil      50.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr




                    

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