ChemSpider 2D Image | 3-Cyclohexyl-1-[4-(diphenylmethyl)-1-piperazinyl]-1-propanone | C26H34N2O

3-Cyclohexyl-1-[4-(diphenylmethyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID1113581

More details:






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

1-Propanone, 3-cyclohexyl-1-[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
3-Cyclohexyl-1-[4-(diphenylmethyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
3-Cyclohexyl-1-[4-(diphenylmethyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
3-Cyclohexyl-1-[4-(diphénylméthyl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
1-(3-cyclohexylpropanoyl)-4-(diphenylmethyl)piperazine
3-CYCLOHEXYL-1-[4-(DIPHENYLMETHYL)PIPERAZIN-1-YL]PROPAN-1-ONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 212.3±22.5 °C
Index of Refraction: 1.571
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 3850.15
ACD/KOC (pH 5.5): 11116.98
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6315.20
ACD/KOC (pH 7.4): 18234.60
Polar Surface Area: 24 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 361.0±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.72E-008 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):  0.04807
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -10.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.8219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0711  (months      )
   Biowin4 (Primary Survey Model) :   3.2114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2802
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  8.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0996 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.307E+006
      Log Koc:  6.800 

 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 = 3.684 (BCF = 4832)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+009  hours   (1.474E+008 days)
    Half-Life from Model Lake :  3.86E+010  hours   (1.608E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       7.1e-005        1.66         1000       
   Water     3.32            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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