ChemSpider 2D Image | 3-Methyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}butanamide | C23H29N3O2

3-Methyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}butanamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID2966852

More details:






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

3-Methyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-{4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}butanamide [ACD/IUPAC Name]
3-Méthyl-N-{4-[4-(4-méthylbenzoyl)-1-pipérazinyl]phényl}butanamide [French] [ACD/IUPAC Name]
3-Methyl-N-{4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl}butanamide
Butanamide, 3-methyl-N-[4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
3-methyl-N-(4-{4-[(4-methylphenyl)carbonyl]piperazin-1-yl}phenyl)butanamide
3-methyl-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]butanamide
3-Methyl-N-{4-[4-(4-methyl-benzoyl)-piperazin-1-yl]-phenyl}-butyramide
689748-19-4 [RN]
AC1MVPQ0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04122845 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.79
ACD/KOC (pH 5.5): 946.24
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.35
ACD/KOC (pH 7.4): 1015.12
Polar Surface Area: 53 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 329.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.24E-010 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):  4.21
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.7952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9224  (months      )
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0628
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2888
 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):  8.32E-008 Pa (6.24E-010 mm Hg)
  Log Koa (Koawin est  ): 15.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9923 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 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    :  2.974E+004
      Log Koc:  4.473 

 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 = 1.994 (BCF = 98.68)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+010  hours   (1.394E+009 days)
    Half-Life from Model Lake : 3.649E+011  hours   (1.52E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000376        1.89         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.795           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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