ChemSpider 2D Image | N-(Cyclohexylmethyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide | C23H35N3O

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

  • Molecular FormulaC23H35N3O
  • Average mass369.543 Da
  • Monoisotopic mass369.278015 Da
  • ChemSpider ID17410483

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetamide, N-(cyclohexylmethyl)-α-methyl-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(Cyclohexylmethyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamid [German] [ACD/IUPAC Name]
N-(Cyclohexylmethyl)-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide [ACD/IUPAC Name]
N-(Cyclohexylméthyl)-2-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}propanamide [French] [ACD/IUPAC Name]
N-(cyclohexylmethyl)-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propanamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.4±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 127.54
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 470.26
ACD/KOC (pH 7.4): 2619.53
Polar Surface Area: 36 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 352.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-011  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  1.352
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1820.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.892E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8407  (months      )
   Biowin4 (Primary Survey Model) :   2.9489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5216
 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):  1.33E-006 Pa (9.94E-009 mm Hg)
  Log Koa (Koawin est  ): 16.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  6.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.6028 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.2029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.842 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.097 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.381E+005
      Log Koc:  5.972 

 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 = 2.494 (BCF = 311.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.463E+010  hours   (3.526E+009 days)
    Half-Life from Model Lake : 9.232E+011  hours   (3.847E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       8.01e-006       0.754        1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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