ChemSpider 2D Image | N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)cyclohexanecarboxamide | C31H35N3O2

N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)cyclohexanecarboxamide

  • Molecular FormulaC31H35N3O2
  • Average mass481.629 Da
  • Monoisotopic mass481.272919 Da
  • ChemSpider ID4129517

More details:

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

Cyclohexanecarboxamide, N-[2-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}phenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2-{[4-(Diphénylméthyl)-1-pipérazinyl]carbonyl}phényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid [2-(4-benzhydryl-piperazine-1-carbonyl)-phenyl]-amide
MFCD05880596
N-(2-{[4-(diphenylmethyl)piperazin-1-yl]carbonyl}phenyl)cyclohexanecarboxamide
N-(2-{[4-(diphenylmethyl)piperazinyl]carbonyl}phenyl)cyclohexylcarboxamide
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
N-{2-[(4-benzhydryl-1-piperazinyl)carbonyl]phenyl}cyclohexanecarboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 674.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 361.7±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 144.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.14
    ACD/BCF (pH 5.5): 4396.05
    ACD/KOC (pH 5.5): 12782.63
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6179.71
    ACD/KOC (pH 7.4): 17969.09
    Polar Surface Area: 53 Å2
    Polarizability: 57.1±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 403.3±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-016  (Modified Grain method)
    Subcooled liquid VP: 6.95E-013 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):  0.01401
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -14.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9895
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8156  (months      )
   Biowin4 (Primary Survey Model) :   3.2855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2570
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2818
 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):  9.27E-011 Pa (6.95E-013 mm Hg)
  Log Koa (Koawin est  ): 20.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+004 
       Octanol/air (Koa) model:  4.03E+007 
   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 = 165.8023 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.24E+006
      Log Koc:  6.627 

 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 = 3.651 (BCF = 4480)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+013  hours   (8.039E+011 days)
    Half-Life from Model Lake : 2.105E+014  hours   (8.77E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.000542        1.55         1000       
   Water     3.49            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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