ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(1-naphthylmethyl)-1-piperazinyl]acetamide | C25H33N3O

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

  • Molecular FormulaC25H33N3O
  • Average mass391.549 Da
  • Monoisotopic mass391.262360 Da
  • ChemSpider ID12919816

More details:

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

1-Piperazineacetamide, N-[2-(1-cyclohexen-1-yl)ethyl]-4-(1-naphthalenylmethyl)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(1-naphthylmethyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[4-(1-naphthylmethyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2-[4-(1-naphtylméthyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
MFCD08593490
N-(2-Cyclohex-1-enyl-ethyl)-2-(4-naphthalen-1-ylmethyl-piperazin-1-yl)-acetamide
N-[2-(CYCLOHEX-1-EN-1-YL)ETHYL]-2-{4-[(NAPHTHALEN-1-YL)METHYL]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: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.1±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 142.42
ACD/KOC (pH 5.5): 595.75
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1513.79
ACD/KOC (pH 7.4): 6332.39
Polar Surface Area: 36 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 351.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-012  (Modified Grain method)
    Subcooled liquid VP: 3.85E-010 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):  0.4537
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3608
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7701  (months      )
   Biowin4 (Primary Survey Model) :   2.9122  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1817
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5125
 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):  5.13E-008 Pa (3.85E-010 mm Hg)
  Log Koa (Koawin est  ): 17.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.4 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.9924 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.194 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.416E+006
      Log Koc:  6.534 

 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 = 2.800 (BCF = 630.4)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.262E+011  hours   (2.609E+010 days)
    Half-Life from Model Lake : 6.832E+012  hours   (2.847E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.08e-005       0.343        1000       
   Water     7.58            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.4             1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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