ChemSpider 2D Image | 1-[4-(3-Methylcyclohexyl)-1-piperazinyl]-2,2-diphenylethanone | C25H32N2O

1-[4-(3-Methylcyclohexyl)-1-piperazinyl]-2,2-diphenylethanone

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID2384327

More details:






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

1-[4-(3-Methylcyclohexyl)-1-piperazinyl]-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-[4-(3-Methylcyclohexyl)-1-piperazinyl]-2,2-diphenylethanone [ACD/IUPAC Name]
1-[4-(3-Méthylcyclohexyl)-1-pipérazinyl]-2,2-diphényléthanone [French] [ACD/IUPAC Name]
1-[4-(3-Methyl-cyclohexyl)-piperazin-1-yl]-2,2-diphenyl-ethanone
Ethanone, 1-[4-(3-methylcyclohexyl)-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2,2-diphenylethanone
461410-91-3 [RN]

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

BAS 01376306 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 536.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 220.7±22.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 393.36
    ACD/KOC (pH 5.5): 1203.39
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4497.47
    ACD/KOC (pH 7.4): 13758.88
    Polar Surface Area: 24 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 344.5±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) =  5.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  493.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.77E-010  (Modified Grain method)
        Subcooled liquid VP: 4.11E-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):  0.178
           log Kow used: 5.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3036 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.46E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.328E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.13  (KowWin est)
      Log Kaw used:  -10.998  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.128
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8840
       Biowin2 (Non-Linear Model)     :   0.9093
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0272  (months      )
       Biowin4 (Primary Survey Model) :   3.1632  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1107
       Biowin6 (MITI Non-Linear Model):   0.0056
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3667
     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):  5.48E-006 Pa (4.11E-008 mm Hg)
      Log Koa (Koawin est  ): 16.128
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.547 
           Octanol/air (Koa) model:  3.3E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.952 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 158.5455 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.810 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.148E+005
          Log Koc:  5.789 
    
     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 = 3.249 (BCF = 1776)
           log Kow used: 5.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.618E+009  hours   (1.924E+008 days)
        Half-Life from Model Lake : 5.038E+010  hours   (2.099E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              81.42  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.72  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       2.79e-005       1.62         1000       
       Water     5.63            1.44e+003    1000       
       Soil      71.6            2.88e+003    1000       
       Sediment  22.8            1.3e+004     0          
         Persistence Time: 3.67e+003 hr
    
    
    
    
                        

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