N-(2,6-Dichlorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide

Molecular FormulaC₂₁H₂₃Cl₂N₃O
Average mass404.333 Da
Monoisotopic mass403.121826 Da
ChemSpider ID1986837

- Double-bond stereo

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Names and Synonyms

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

1-Piperazineacetamide, N-(2,6-dichlorophenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]

N-(2,6-Dichlorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide [ACD/IUPAC Name]

N-(2,6-Dichlorophényl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]

N-(2,6-Dichlorphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]

885422-16-2 [RN]

MFCD05148002

N-(2,6-dichlorophenyl)-2-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]acetamide

N-(2,6-Dichloro-phenyl)-2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetamide

N-(2,6-dichlorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide

N-(2,6-dichlorophenyl)-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:	586.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	87.6±3.0 kJ/mol
Flash Point:	308.6±30.1 °C
Index of Refraction:	1.638
Molar Refractivity:	114.1±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.60
ACD/LogD (pH 5.5):	2.99
ACD/BCF (pH 5.5):	53.48
ACD/KOC (pH 5.5):	253.59
ACD/LogD (pH 7.4):	4.21
ACD/BCF (pH 7.4):	887.28
ACD/KOC (pH 7.4):	4207.07
Polar Surface Area:	36 Å²
Polarizability:	45.2±0.5 10^-24cm³
Surface Tension:	53.0±3.0 dyne/cm
Molar Volume:	317.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  9.043
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -13.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1179
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3506  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5680  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2656
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8064
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  8.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2286 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 256.8286 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.985 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.832E+005
      Log Koc:  5.263 

 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 = 1.557 (BCF = 36.03)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+012  hours   (8.576E+010 days)
    Half-Life from Model Lake : 2.245E+013  hours   (9.356E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.05e-006       0.82         1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

Click to predict properties on the Chemicalize site

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N-(2,6-Dichlorophenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide

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