ChemSpider 2D Image | 1-(4-BENZOYLPHENYL)PIPERAZINE | C17H18N2O

1-(4-BENZOYLPHENYL)PIPERAZINE

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID1249616

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

1-(4-BENZOYLPHENYL)PIPERAZINE
482308-61-2 [RN]
Methanone, phenyl[4-(1-piperazinyl)phenyl]- [ACD/Index Name]
Phenyl[4-(1-piperazinyl)phenyl]methanon [German] [ACD/IUPAC Name]
Phenyl[4-(1-piperazinyl)phenyl]methanone [ACD/IUPAC Name]
Phényl[4-(1-pipérazinyl)phényl]méthanone [French] [ACD/IUPAC Name]
phenyl[4-(piperazin-1-yl)phenyl]methanone
1-(4-BENZOYLPHENYL)PIPERAZINE|1-(4-BENZOYLPHENYL)PIPERAZINE
methanone, phenyl[4-(1-piperazinyl)phenyl]
MFCD05857818
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000052635 [DBID]
SDCCGMLS-0008561.P002 [DBID]
SMR000082217 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 458.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.2±24.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 3.72
    ACD/KOC (pH 7.4): 41.98
    Polar Surface Area: 32 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 235.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-007  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  968.5
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.3681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1388
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5741
 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):  0.000899 Pa (6.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00334 
       Octanol/air (Koa) model:  0.738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.211 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.1116 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2167
      Log Koc:  3.336 

 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 = 0.538 (BCF = 3.449)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.342E+008  hours   (9.758E+006 days)
    Half-Life from Model Lake : 2.555E+009  hours   (1.065E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       3.73e-005       1.06         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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