ChemSpider 2D Image | 3-[4-(4-Cyclohexyl-1-piperazinyl)-2-butyn-1-yl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione | C24H37N3O2

3-[4-(4-Cyclohexyl-1-piperazinyl)-2-butyn-1-yl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

  • Molecular FormulaC24H37N3O2
  • Average mass399.569 Da
  • Monoisotopic mass399.288574 Da
  • ChemSpider ID2993052

More details:

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

3-[4-(4-Cyclohexyl-1-piperazinyl)-2-butin-1-yl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2,4-dion [German] [ACD/IUPAC Name]
3-[4-(4-Cyclohexyl-1-piperazinyl)-2-butyn-1-yl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione [ACD/IUPAC Name]
3-[4-(4-Cyclohexyl-1-pipérazinyl)-2-butyn-1-yl]-1,8,8-triméthyl-3-azabicyclo[3.2.1]octane-2,4-dione [French] [ACD/IUPAC Name]
3-[4-(4-cyclohexylpiperazin-1-yl)but-2-yn-1-yl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
3-Azabicyclo[3.2.1]octane-2,4-dione, 3-[4-(4-cyclohexyl-1-piperazinyl)-2-butyn-1-yl]-1,8,8-trimethyl- [ACD/Index Name]
3-[4-(4-Cyclohexyl-piperazin-1-yl)-but-2-ynyl]-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane-2,4-dione
3-[4-(4-CYCLOHEXYLPIPERAZIN-1-YL)BUT-2-YNYL]-5,8,8-TRIMETHYL-3-AZABICYCLO[3.2.1]OCTANE-2,4-DIONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 545.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 221.1±21.1 °C
Index of Refraction: 1.548
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 16.11
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 117.82
ACD/KOC (pH 7.4): 769.14
Polar Surface Area: 44 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 358.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-012  (Modified Grain method)
    Subcooled liquid VP: 5.72E-010 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):  10.41
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -12.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2211
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3884  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4101
 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):  7.63E-008 Pa (5.72E-010 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.6214 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.324 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.229E+004
      Log Koc:  4.794 

 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 = 1.528 (BCF = 33.75)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+011  hours   (9.506E+009 days)
    Half-Life from Model Lake : 2.489E+012  hours   (1.037E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       2.87e-005       0.977        1000       
   Water     7.65            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  0.164           3.89e+004    0          
     Persistence Time: 6.13e+003 hr

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