ChemSpider 2D Image | N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-4-(2-methyl-2-propanyl)benzamide | C23H29N3O2

N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID4125098

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

Benzamide, 4-(1,1-dimethylethyl)-N-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1-piperazinyl)carbonyl]phenyl}-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1-pipérazinyl)carbonyl]phényl}-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}carboxamide
4-(tert-butyl)-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamide
4-tert-butyl-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
4-tert-Butyl-N-[2-(4-methyl-piperazine-1-carbonyl)-phenyl]-benzamide
4-tert-butyl-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}benzamide
4-tert-butyl-N-{2-[(4-methylpiperazin-1-yl)carbonyl]phenyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40920387 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 27.11
ACD/KOC (pH 5.5): 165.77
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 378.45
ACD/KOC (pH 7.4): 2313.90
Polar Surface Area: 53 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 331.1±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  3.816
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.2801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7852  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0346
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2705
 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):  1.09E-007 Pa (8.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  7.4E+003 
   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 = 128.7898 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 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    :  7451
      Log Koc:  3.872 

 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 = 2.033 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+011  hours   (1.65E+010 days)
    Half-Life from Model Lake :  4.32E+012  hours   (1.8E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.4e-005        1.99         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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