ChemSpider 2D Image | (4-Benzyl-1-piperazinyl)(1-phenylcyclopentyl)methanone | C23H28N2O

(4-Benzyl-1-piperazinyl)(1-phenylcyclopentyl)methanone

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID3378129

More details:






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

(4-Benzyl-1-piperazinyl)(1-phenylcyclopentyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(1-phenylcyclopentyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(1-phénylcyclopentyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1-phenylcyclopentyl)[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1-benzyl-4-(1-phenylcyclopentanecarbonyl)piperazine
942838-83-7 [RN]
MFCD03839464 [MDL number]
phenylcyclopentyl 4-benzylpiperazinyl ketone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 214.3±22.5 °C
Index of Refraction: 1.601
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 277.11
ACD/KOC (pH 5.5): 1410.70
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 843.21
ACD/KOC (pH 7.4): 4292.62
Polar Surface Area: 24 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 305.5±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.00  (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):  1.467
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6588
   Biowin2 (Non-Linear Model)     :   0.5995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9519  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0309
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6263
 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  ): 15.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  780 
   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 = 137.1590 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 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    :  9.666E+005
      Log Koc:  5.985 

 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 = 2.577 (BCF = 377.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.807E+009  hours   (3.253E+008 days)
    Half-Life from Model Lake : 8.517E+010  hours   (3.549E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       6.34e-006       1.87         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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