ChemSpider 2D Image | N-(4-Methoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide | C23H29N3O2

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

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID4664171
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Piperazinepropanamide, N-(4-methoxyphenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(4-Methoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-3-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}propanamide [French] [ACD/IUPAC Name]
3-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-N-(4-methoxyphenyl)propanamide
428847-98-7 [RN]
CNYDEGWAAROCKF-VMPITWQZSA-N
N-(4-methoxyphenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]propanamide
N-(4-Methoxy-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-propionamide
N-(4-methoxyphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03086879 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 20.24
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 67.79
ACD/KOC (pH 7.4): 618.32
Polar Surface Area: 45 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 334.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  12.7
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -15.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.4782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7606  (months      )
   Biowin4 (Primary Survey Model) :   3.0116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0492
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9729
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 18.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  1.28E+006 
   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 = 288.4720 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 296.0720 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.696 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.011 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.801E+004
      Log Koc:  4.945 

 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 = 1.562 (BCF = 36.47)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+014  hours   (1.159E+013 days)
    Half-Life from Model Lake : 3.035E+015  hours   (1.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.55e-008       0.729        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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