ChemSpider 2D Image | [4-(3-Methylphenyl)-1-piperazinyl](1-phenylcyclopentyl)methanone | C23H28N2O

[4-(3-Methylphenyl)-1-piperazinyl](1-phenylcyclopentyl)methanone

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID4182520

More details:






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

[4-(3-Methylphenyl)-1-piperazinyl](1-phenylcyclopentyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Methylphenyl)-1-piperazinyl](1-phenylcyclopentyl)methanone [ACD/IUPAC Name]
[4-(3-Méthylphényl)-1-pipérazinyl](1-phénylcyclopentyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(3-methylphenyl)-1-piperazinyl](1-phenylcyclopentyl)- [ACD/Index Name]
1-(3-methylphenyl)-4-(1-phenylcyclopentanecarbonyl)piperazine
1024329-02-9 [RN]
4-(3-methylphenyl)piperazinyl phenylcyclopentyl ketone
MFCD03839641 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 548.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 240.1±22.5 °C
Index of Refraction: 1.597
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1616.87
ACD/KOC (pH 5.5): 6872.27
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1633.34
ACD/KOC (pH 7.4): 6942.28
Polar Surface Area: 24 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 307.7±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.2171
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9816 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.950E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -9.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.3061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   3.0453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0580
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1134
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.4680 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.927E+005
      Log Koc:  5.285 

 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 = 3.325 (BCF = 2115)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.44E+008  hours   (1.017E+007 days)
    Half-Life from Model Lake : 2.661E+009  hours   (1.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.000158        1.01         1000       
   Water     5.22            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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