ChemSpider 2D Image | N-[2-(4-Isobutyryl-1-piperazinyl)phenyl]butanamide | C18H27N3O2

N-[2-(4-Isobutyryl-1-piperazinyl)phenyl]butanamide

  • Molecular FormulaC18H27N3O2
  • Average mass317.426 Da
  • Monoisotopic mass317.210327 Da
  • ChemSpider ID568605

More details:

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

Butanamide, N-[2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[2-(4-Isobutyryl-1-piperazinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[2-(4-Isobutyryl-1-piperazinyl)phenyl]butanamide [ACD/IUPAC Name]
N-[2-(4-Isobutyryl-1-pipérazinyl)phényl]butanamide [French] [ACD/IUPAC Name]
N-[2-(4-Isobutyrylpiperazin-1-yl)phenyl]butanamide
765927-15-9 [RN]
AC1LCPUC
AGN-PC-0JUFDD
CHEMBL1373190
MolPort-002-012-548
More...

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

BAS 08206922 [DBID]
MLS000074625 [DBID]
SMR000014838 [DBID]
ZINC00557479 [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: 538.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.5±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 30.90
    ACD/KOC (pH 5.5): 404.04
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.34
    ACD/KOC (pH 7.4): 409.71
    Polar Surface Area: 53 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 283.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  121
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  468.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.8403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1345  (months      )
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0974
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5889
 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):  5.92E-006 Pa (4.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  4.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6412 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3881
      Log Koc:  3.589 

 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 = 1.017 (BCF = 10.39)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.039E+009  hours   (2.1E+008 days)
    Half-Life from Model Lake : 5.497E+010  hours   (2.291E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.79e-005       1.98         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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