ChemSpider 2D Image | MFCD02704427 | C17H28N2O2

MFCD02704427

  • Molecular FormulaC17H28N2O2
  • Average mass292.416 Da
  • Monoisotopic mass292.215088 Da
  • ChemSpider ID2172002

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

4-((4-ETHYL-1-PIPERAZINYL)CARBONYL)-1,7,7-TRIMETHYLBICYCLO(2.2.1)HEPTAN-2-ONE
4-(4-Ethyl-piperazine-1-carbonyl)-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one
4-[(4-Ethyl-1-piperazinyl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
4-[(4-Ethyl-1-piperazinyl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
4-[(4-Éthyl-1-pipérazinyl)carbonyl]-1,7,7-triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
4-[(4-Ethylpiperazin-1-yl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptan-2-one, 4-[(4-ethyl-1-piperazinyl)carbonyl]-1,7,7-trimethyl- [ACD/Index Name]
MFCD02704427
(1S,4S)-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
326916-97-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05228981 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 168.8±19.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.54
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.10
    ACD/KOC (pH 7.4): 146.69
    Polar Surface Area: 41 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 263.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  422.3
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0683
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3937
   Biowin6 (MITI Non-Linear Model):   0.1575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3336
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9902 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 0.659 (BCF = 4.563)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.082E+010  hours   (2.118E+009 days)
    Half-Life from Model Lake : 5.544E+011  hours   (2.31E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.17e-007       1.99         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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