ChemSpider 2D Image | N-(2-Methylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide | C23H29N3O

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

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID975395

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinepropanamide, N-(2-methylphenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(2-Methylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-3-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}propanamide [French] [ACD/IUPAC Name]
1164496-89-2 [RN]
3-[4-((2E)-3-phenylprop-2-enyl)piperazinyl]-N-(2-methylphenyl)propanamide
3-[4-(3-Phenyl-allyl)-piperazin-1-yl]-N-o-tolyl-propionamide
N-(2-methylphenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]propanamide
N-(2-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
N-(2-methylphenyl)-3-{4-[(2E)-3-phenyl-2-propenyl]-1-piperazinyl}propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03086607 [DBID]
MLS000110529 [DBID]
SMR000106458 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 573.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.8±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 5.07
    ACD/KOC (pH 5.5): 36.63
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 154.02
    ACD/KOC (pH 7.4): 1113.62
    Polar Surface Area: 36 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 326.3±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) =  2.84

 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):  19.24
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.190E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.1778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7792  (months      )
   Biowin4 (Primary Survey Model) :   2.8891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4431
 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  ): 17.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92 
       Octanol/air (Koa) model:  5.43E+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 = 291.7502 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 299.3502 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.396 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.726 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    :  2.044E+005
      Log Koc:  5.311 

 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 = 1.487 (BCF = 30.71)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+013  hours   (6.08E+011 days)
    Half-Life from Model Lake : 1.592E+014  hours   (6.633E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.42e-007       0.722        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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