ChemSpider 2D Image | 1,7,7-Trimethyl-4-[(4-phenyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one | C21H28N2O2

1,7,7-Trimethyl-4-[(4-phenyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC21H28N2O2
  • Average mass340.459 Da
  • Monoisotopic mass340.215088 Da
  • ChemSpider ID575048

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

1,7,7-Trimethyl-4-[(4-phenyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
1,7,7-Trimethyl-4-[(4-phenyl-1-piperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
1,7,7-Triméthyl-4-[(4-phényl-1-pipérazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
1,7,7-Trimethyl-4-[(4-phenylpiperazin-1-yl)carbonyl]bicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-4-[(4-phenyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
(1R,4R)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)norbornan-2-one
1,7,7-trimethyl-4-[(4-phenylpiperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one
1212491-89-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000037742 [DBID]
SMR000037920 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 502.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 214.7±21.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.30
    ACD/KOC (pH 5.5): 653.29
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.71
    ACD/KOC (pH 7.4): 657.74
    Polar Surface Area: 41 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 289.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  8.721
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1735
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5009  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2420
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5390
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 15.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6915 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3750
      Log Koc:  3.574 

 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 = 1.923 (BCF = 83.71)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+010  hours   (1.29E+009 days)
    Half-Life from Model Lake : 3.377E+011  hours   (1.407E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.42e-007       1.28         1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

    Click to predict properties on the Chemicalize site


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