N-(3-Chloro-4-fluorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide

Molecular FormulaC₂₁H₂₃ClFN₃O
Average mass387.878 Da
Monoisotopic mass387.151367 Da
ChemSpider ID4969965

- Double-bond stereo

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Names and Synonyms

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

1-Piperazineacetamide, N-(3-chloro-4-fluorophenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]

N-(3-Chlor-4-fluorphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]

N-(3-Chloro-4-fluorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide [ACD/IUPAC Name]

N-(3-Chloro-4-fluorophényl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]

885422-10-6 [RN]

MFCD05147999

N-(3-chloro-4-fluorophenyl)-2-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]acetamide

N-(3-Chloro-4-fluoro-phenyl)-2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetamide

N-(3-chloro-4-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	576.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.3±3.0 kJ/mol
Flash Point:	302.3±30.1 °C
Index of Refraction:	1.623
Molar Refractivity:	109.2±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.41
ACD/LogD (pH 5.5):	2.49
ACD/BCF (pH 5.5):	22.09
ACD/KOC (pH 5.5):	134.39
ACD/LogD (pH 7.4):	3.71
ACD/BCF (pH 7.4):	368.44
ACD/KOC (pH 7.4):	2241.70
Polar Surface Area:	36 Å²
Polarizability:	43.3±0.5 10^-24cm³
Surface Tension:	50.8±3.0 dyne/cm
Molar Volume:	309.7±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-011  (Modified Grain method)
    Subcooled liquid VP: 5.8E-009 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):  3.003
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.087E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5018
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1866  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4042
 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):  7.73E-007 Pa (5.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88 
       Octanol/air (Koa) model:  2.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.1183 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 258.7183 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.766 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+005
      Log Koc:  5.254 

 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 = 2.080 (BCF = 120.3)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+012  hours   (5.333E+010 days)
    Half-Life from Model Lake : 1.396E+013  hours   (5.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       3.63e-007       0.815        1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

Click to predict properties on the Chemicalize site

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N-(3-Chloro-4-fluorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide

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