ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(4-isopropoxybenzyl)-1-piperazinyl]acetamide | C24H37N3O2

N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(4-isopropoxybenzyl)-1-piperazinyl]acetamide

  • Molecular FormulaC24H37N3O2
  • Average mass399.569 Da
  • Monoisotopic mass399.288574 Da
  • ChemSpider ID12919813

More details:

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

1-Piperazineacetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(4-isopropoxybenzyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(4-isopropoxybenzyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-[4-(4-isopropoxybenzyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohex-1-en-1-yl)ethyl]-2-[4-(4-isopropoxybenzyl)piperazin-1-yl]acetamide
MFCD08593487
N-(2-Cyclohex-1-enyl-ethyl)-2-[4-(4-isopropoxy-benzyl)-piperazin-1-yl]-acetamide
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-2-(4-{[4-(PROPAN-2-YLOXY)PHENYL]METHYL}PIPERAZIN-1-YL)ACETAMIDE
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-2-{4-[(4-ISOPROPOXYPHENYL)METHYL]PIPERAZIN-1-YL}ACETAMIDE
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[4-(propan-2-yloxy)benzyl]piperazin-1-yl}acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 27.07
ACD/KOC (pH 5.5): 140.77
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 586.41
ACD/KOC (pH 7.4): 3050.00
Polar Surface Area: 45 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 374.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.584
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  565.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4889
   Biowin2 (Non-Linear Model)     :   0.1023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3732
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  6.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.6870 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.117E+005
      Log Koc:  5.787 

 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 = 2.656 (BCF = 453)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.941E+011  hours   (2.475E+010 days)
    Half-Life from Model Lake : 6.481E+012  hours   (2.7E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.79e-006       0.35         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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