ChemSpider 2D Image | 4-(4-Benzoyl-1-piperazinyl)-1-oxaspiro[4.5]dec-3-en-2-one | C20H24N2O3

4-(4-Benzoyl-1-piperazinyl)-1-oxaspiro[4.5]dec-3-en-2-one

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID596945

More details:






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

1-Oxaspiro[4.5]dec-3-en-2-one, 4-(4-benzoyl-1-piperazinyl)- [ACD/Index Name]
4-(4-Benzoyl-1-piperazinyl)-1-oxaspiro[4.5]dec-3-en-2-on [German] [ACD/IUPAC Name]
4-(4-Benzoyl-1-piperazinyl)-1-oxaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
4-(4-Benzoyl-1-pipérazinyl)-1-oxaspiro[4.5]déc-3-én-2-one [French] [ACD/IUPAC Name]
4-(4-Benzoylpiperazin-1-yl)-1-oxaspiro[4.5]dec-3-en-2-one
4-(4-Benzoyl-piperazin-1-yl)-1-oxa-spiro[4.5]dec-3-en-2-one
275363-24-1 [RN]
4-[4-(phenylcarbonyl)piperazin-1-yl]-1-oxaspiro[4.5]dec-3-en-2-one
4-[4-(phenylcarbonyl)piperazinyl]-1-oxaspiro[4.5]dec-3-en-2-one

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

A1836/0077329 [DBID]
AG-205/37179082 [DBID]
BAS 02988694 [DBID]
MLS000108197 [DBID]
SMR000104158 [DBID]
ZINC00052032 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.19
    ACD/KOC (pH 5.5): 190.99
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.23
    ACD/KOC (pH 7.4): 208.92
    Polar Surface Area: 50 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 269.3±5.0 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) =  1.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
        Subcooled liquid VP: 2.65E-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):  608
           log Kow used: 1.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  971.98 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.69E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.960E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.25  (KowWin est)
      Log Kaw used:  -12.503  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.753
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7087
       Biowin2 (Non-Linear Model)     :   0.9426
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0880  (months      )
       Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3773
       Biowin6 (MITI Non-Linear Model):   0.1607
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3816
     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):  3.53E-006 Pa (2.65E-008 mm Hg)
      Log Koa (Koawin est  ): 13.753
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.849 
           Octanol/air (Koa) model:  13.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.968 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 138.8801 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.924 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9309
          Log Koc:  3.969 
    
     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 = 0.261 (BCF = 1.824)
           log Kow used: 1.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.405E+011  hours   (5.853E+009 days)
        Half-Life from Model Lake : 1.532E+012  hours   (6.385E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       3.68e-006       1.83         1000       
       Water     39.5            1.44e+003    1000       
       Soil      60.4            2.88e+003    1000       
       Sediment  0.0907          1.3e+004     0          
         Persistence Time: 1.37e+003 hr
    
    
    
    
                        

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