ChemSpider 2D Image | 1,1'-(1,4-Piperazinediyl)bis(3-cyclohexyl-1-propanone) | C22H38N2O2

1,1'-(1,4-Piperazinediyl)bis(3-cyclohexyl-1-propanone)

  • Molecular FormulaC22H38N2O2
  • Average mass362.549 Da
  • Monoisotopic mass362.293335 Da
  • ChemSpider ID865221

More details:

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

1,1'-(1,4-Piperazindiyl)bis(3-cyclohexyl-1-propanon) [German] [ACD/IUPAC Name]
1,1'-(1,4-Piperazinediyl)bis(3-cyclohexyl-1-propanone) [ACD/IUPAC Name]
1,1'-(1,4-Pipérazinediyl)bis(3-cyclohexyl-1-propanone) [French] [ACD/IUPAC Name]
1-Propanone, 1,1'-(1,4-piperazinediyl)bis[3-cyclohexyl- [ACD/Index Name]
1,1'-piperazine-1,4-diylbis(3-cyclohexylpropan-1-one)
1,4-bis(3-cyclohexylpropanoyl)piperazine
116810-68-5 [RN]
3-cyclohexyl-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one
3-cyclohexyl-1-[4-(3-cyclohexylpropanoyl)piperazinyl]propan-1-one
3-Cyclohexyl-1-[4-(3-cyclohexyl-propionyl)-piperazin-1-yl]-propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925568 [DBID]
ZINC00656356 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 551.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 232.8±20.5 °C
    Index of Refraction: 1.511
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3714.73
    ACD/KOC (pH 5.5): 12501.07
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3714.74
    ACD/KOC (pH 7.4): 12501.13
    Polar Surface Area: 41 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 349.0±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-010  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.2387
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9952
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.1980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7970
 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):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8753 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.853E+005
      Log Koc:  5.268 

 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 = 3.211 (BCF = 1627)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+006  hours   (1.235E+005 days)
    Half-Life from Model Lake : 3.234E+007  hours   (1.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0288          3.18         1000       
   Water     8.69            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  23.6            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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