ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide | C23H29N3O

N-(3,5-Dimethylphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID1072629

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetamide, N-(3,5-dimethylphenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
1049984-14-6 [RN]
JS-1668
MFCD02091048 [MDL number]
N-(3,5-dimethylphenyl)-2-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]acetamide
N-(3,5-dimethylphenyl)-2-[4-(3-phenyl-2-propenyl)piperazino]acetamide
N-(3,5-Dimethyl-phenyl)-2-[4-(3-phenyl-allyl)-piperazin-1-yl]-acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 562.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 11.27
    ACD/KOC (pH 5.5): 81.46
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 197.95
    ACD/KOC (pH 7.4): 1430.94
    Polar Surface Area: 36 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 326.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-011  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  2.592
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.595E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.2780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0735
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7454
 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):  5.07E-007 Pa (3.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92 
       Octanol/air (Koa) model:  3.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.0635 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 340.6635 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.122 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.606 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+005
      Log Koc:  5.245 

 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 = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.79E+011  hours   (3.662E+010 days)
    Half-Life from Model Lake : 9.589E+012  hours   (3.995E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.66e-007       0.647        1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

    Click to predict properties on the Chemicalize site


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