ChemSpider 2D Image | 1-[4-(2-Methoxybenzoyl)-1-piperazinyl]-3-methyl-1-butanone | C17H24N2O3

1-[4-(2-Methoxybenzoyl)-1-piperazinyl]-3-methyl-1-butanone

  • Molecular FormulaC17H24N2O3
  • Average mass304.384 Da
  • Monoisotopic mass304.178680 Da
  • ChemSpider ID688526

More details:

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

1-[4-(2-Methoxybenzoyl)-1-piperazinyl]-3-methyl-1-butanon [German] [ACD/IUPAC Name]
1-[4-(2-Methoxybenzoyl)-1-piperazinyl]-3-methyl-1-butanone [ACD/IUPAC Name]
1-[4-(2-Méthoxybenzoyl)-1-pipérazinyl]-3-méthyl-1-butanone [French] [ACD/IUPAC Name]
1-[4-(2-Methoxybenzoyl)piperazin-1-yl]-3-methylbutan-1-one
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-3-methyl-butan-1-one
1-Butanone, 1-[4-(2-methoxybenzoyl)-1-piperazinyl]-3-methyl- [ACD/Index Name]
1-(2-methoxybenzoyl)-4-(3-methylbutanoyl)piperazine
1-{4-[(2-methoxyphenyl)carbonyl]piperazin-1-yl}-3-methylbutan-1-one
1-{4-[(2-methoxyphenyl)carbonyl]piperazinyl}-3-methylbutan-1-one
333757-55-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050109 [DBID]
BIM-0045936.P001 [DBID]
CBMicro_045835 [DBID]
ZINC00285301 [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: 501.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.93
    ACD/KOC (pH 5.5): 139.10
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.93
    ACD/KOC (pH 7.4): 139.10
    Polar Surface Area: 50 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 270.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  952
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1111.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1548
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3620
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 11.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0353 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1170
      Log Koc:  3.068 

 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 = 0.278 (BCF = 1.897)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+009  hours   (4.256E+007 days)
    Half-Life from Model Lake : 1.114E+010  hours   (4.643E+008 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       2.48e-005       3.29         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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