ChemSpider 2D Image | (4-Ethyl-1-piperazinyl)[3-(4-methylphenyl)adamantan-1-yl]methanone | C24H34N2O

(4-Ethyl-1-piperazinyl)[3-(4-methylphenyl)adamantan-1-yl]methanone

  • Molecular FormulaC24H34N2O
  • Average mass366.540 Da
  • Monoisotopic mass366.267120 Da
  • ChemSpider ID2140690

More details:

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

(4-Ethyl-1-piperazinyl)[3-(4-methylphenyl)adamantan-1-yl]methanon [German] [ACD/IUPAC Name]
(4-Ethyl-1-piperazinyl)[3-(4-methylphenyl)adamantan-1-yl]methanone [ACD/IUPAC Name]
(4-Éthyl-1-pipérazinyl)[3-(4-méthylphényl)adamantan-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-ethyl-1-piperazinyl)[3-(4-methylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]- [ACD/Index Name]
(4-ethylpiperazin-1-yl)[3-(4-methylphenyl)tricyclo[3.3.1.13,7]dec-1-yl]methanone
1-ethyl-4-[3-(4-methylphenyl)adamantane-1-carbonyl]piperazine
1-ethyl-4-{[3-(4-methylphenyl)-1-adamantyl]carbonyl}piperazine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4530337/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 209.4±22.5 °C
Index of Refraction: 1.589
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 96.06
ACD/KOC (pH 5.5): 381.96
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1636.23
ACD/KOC (pH 7.4): 6506.00
Polar Surface Area: 24 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 322.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-007 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):  0.3374
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2647
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1450
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4034
 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):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7850 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.297E+006
      Log Koc:  6.113 

 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 = 3.054 (BCF = 1132)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.522E+008  hours   (2.301E+007 days)
    Half-Life from Model Lake : 6.024E+009  hours   (2.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       1.83e-005       1.69         1000       
   Water     3.1             4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 9.19e+003 hr

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