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Search term: ZJVHZGSKWKWDHS-VMPITWQZSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-(3-Chlorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide | C21H24ClN3O

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

  • Molecular FormulaC21H24ClN3O
  • Average mass369.888 Da
  • Monoisotopic mass369.160797 Da
  • ChemSpider ID4971664
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Piperazineacetamide, N-(3-chlorophenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(3-Chlorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
MFCD05147977
N-(3-chlorophenyl)-2-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]acetamide
N-(3-Chloro-phenyl)-2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetamide
N-(3-chlorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
N-(3-chlorophenyl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.8±30.1 °C
Index of Refraction: 1.633
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: 3.91
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 20.77
ACD/KOC (pH 5.5): 127.32
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 355.96
ACD/KOC (pH 7.4): 2182.35
Polar Surface Area: 36 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 305.5±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  5.741
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4996
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.9047 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.5047 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.977 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.115 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 =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+005
      Log Koc:  5.036 

 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 = 1.926 (BCF = 84.29)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+012  hours   (6.078E+010 days)
    Half-Life from Model Lake : 1.591E+013  hours   (6.63E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       3.8e-007        0.801        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr




                    

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