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Search term: MF = 'C_{20}H_{21}ClFN_{3}O_{3}'
ChemSpider 2D Image | N-(4-Chlorophenyl)-2-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}acetamide | C20H21ClFN3O3

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

  • Molecular FormulaC20H21ClFN3O3
  • Average mass405.850 Da
  • Monoisotopic mass405.125549 Da
  • ChemSpider ID5656946

More details:

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

Acetamide, N-(4-chlorophenyl)-2-[2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy]- [ACD/Index Name]
N-(4-Chlorophenyl)-2-{2-[4-(2-fluorophenyl)-1-piperazinyl]-2-oxoethoxy}acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-{2-[4-(2-fluorophényl)-1-pipérazinyl]-2-oxoéthoxy}acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-{2-[4-(2-fluorphenyl)-1-piperazinyl]-2-oxoethoxy}acetamid [German] [ACD/IUPAC Name]
N-(4-chlorophenyl)-2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}acetamide
N-(4-Chloro-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

ZINC04711164 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 629.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.79
ACD/KOC (pH 5.5): 792.65
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.80
ACD/KOC (pH 7.4): 792.78
Polar Surface Area: 62 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 300.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  18.59
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  597.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.727E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5704
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3168  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0584
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2256
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4272 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4511
      Log Koc:  3.654 

 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 = 1.266 (BCF = 18.45)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.775E+011  hours   (1.99E+010 days)
    Half-Life from Model Lake : 5.209E+012  hours   (2.171E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.62e-005       2.39         1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr

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