ChemSpider 2D Image | N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide | C22H27N3O2

N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID1082101

More details:






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

Butanamide, N-[2-(4-benzoyl-1-piperazinyl)phenyl]-3-methyl- [ACD/Index Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-3-methylbutanamide [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-pipérazinyl)phényl]-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[2-(4-Benzoylpiperazin-1-yl)phenyl]-3-methylbutanamide
3-methyl-N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}butanamide
701223-81-6 [RN]
AC1LPNR2
AGN-PC-0K35C8
CHEMBL1464131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000064022 [DBID]
SMR000075793 [DBID]
ZINC01112174 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 307.9±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.28
ACD/KOC (pH 5.5): 649.57
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.85
ACD/KOC (pH 7.4): 666.49
Polar Surface Area: 53 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 312.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  15.05
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0503  (months      )
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7943
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9935 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+004
      Log Koc:  4.273 

 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 = 1.573 (BCF = 37.39)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.622E+010  hours   (1.509E+009 days)
    Half-Life from Model Lake : 3.952E+011  hours   (1.647E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000178        1.93         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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