ChemSpider 2D Image | (2E)-N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide | C21H25N3O

(2E)-N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID581319

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(4-Ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[4-(4-Éthyl-1-pipérazinyl)phényl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-[4-(4-Ethylpiperazin-1-yl)phenyl]-3-phenylacrylamide
2-Propenamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
N-[4-(4-Ethyl-piperazin-1-yl)-phenyl]-3-phenyl-acrylamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 11.21
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 69.52
ACD/KOC (pH 7.4): 523.81
Polar Surface Area: 36 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 292.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  10.71
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.1531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9161  (months      )
   Biowin4 (Primary Survey Model) :   2.9981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1138
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2029
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  1.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.3296 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 339.9896 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.830 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.651 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.379E+004
      Log Koc:  4.923 

 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 = 1.870 (BCF = 74.06)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+012  hours   (5.003E+010 days)
    Half-Life from Model Lake :  1.31E+013  hours   (5.458E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       3.78e-007       0.74         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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