ChemSpider 2D Image | 4-{[4-(4-Methoxyphenyl)-1-piperazinyl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | C22H30N2O3

4-{[4-(4-Methoxyphenyl)-1-piperazinyl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC22H30N2O3
  • Average mass370.485 Da
  • Monoisotopic mass370.225647 Da
  • ChemSpider ID2201177

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

4-{[4-(4-Methoxyphenyl)-1-piperazinyl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
4-{[4-(4-Methoxyphenyl)-1-piperazinyl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
4-{[4-(4-Méthoxyphényl)-1-pipérazinyl]carbonyl}-1,7,7-triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
4-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptan-2-one, 4-[[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl]-1,7,7-trimethyl- [ACD/Index Name]
(1R,4R)-4-(4-(4-methoxyphenyl)piperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
1212485-52-3 [RN]
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4-{[4-(4-methoxyphenyl)piperazinyl]carbonyl}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
505060-39-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41273146 [DBID]
MLS000113543 [DBID]
SMR000109441 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.55
    ACD/KOC (pH 5.5): 462.85
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.54
    ACD/KOC (pH 7.4): 475.13
    Polar Surface Area: 50 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 313.7±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) =  3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
        Subcooled liquid VP: 1.04E-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):  4.893
           log Kow used: 3.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  205.53 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.06E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.415E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.49  (KowWin est)
      Log Kaw used:  -13.075  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.565
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1630
       Biowin2 (Non-Linear Model)     :   0.0057
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3545  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8252  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3401
       Biowin6 (MITI Non-Linear Model):   0.0720
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.5633
     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):  1.39E-005 Pa (1.04E-007 mm Hg)
      Log Koa (Koawin est  ): 16.565
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.216 
           Octanol/air (Koa) model:  9.02E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.887 
           Mackay model           :  0.945 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 181.7373 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.706 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2669
          Log Koc:  3.426 
    
     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 = 1.985 (BCF = 96.62)
           log Kow used: 3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.471E+011  hours   (2.279E+010 days)
        Half-Life from Model Lake : 5.968E+012  hours   (2.487E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.81  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.62  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       4.57e-008       1.41         1000       
       Water     4.83            4.32e+003    1000       
       Soil      94.7            8.64e+003    1000       
       Sediment  0.511           3.89e+004    0          
         Persistence Time: 7.56e+003 hr
    
    
    
    
                        

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