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ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide | C19H21ClFN3O2

N-(3-Chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC19H21ClFN3O2
  • Average mass377.840 Da
  • Monoisotopic mass377.130646 Da
  • ChemSpider ID1966940

More details:

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

1-Piperazineacetamide, N-(3-chloro-4-fluorophenyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-2-[4-(2-méthoxyphényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
847940-06-1 [RN]
MFCD05146902
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
N-(3-Chloro-4-fluoro-phenyl)-2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 17.40
    ACD/KOC (pH 5.5): 114.42
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 279.98
    ACD/KOC (pH 7.4): 1840.64
    Polar Surface Area: 45 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 291.5±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  5.795
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0500
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3074
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7996 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.825E+004
      Log Koc:  4.451 

 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 = 1.878 (BCF = 75.56)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.343E+011  hours   (2.226E+010 days)
    Half-Life from Model Lake : 5.829E+012  hours   (2.429E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       3.7e-007        1.04         1000       
   Water     5.22            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.374           3.89e+004    0          
     Persistence Time: 7.33e+003 hr

    Click to predict properties on the Chemicalize site


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