ChemSpider 2D Image | N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-4-isopropylbenzamide | C27H29N3O2

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

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID3462015

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

Benzamide, N-[2-(4-benzoyl-1-piperazinyl)phenyl]-4-(1-methylethyl)- [ACD/Index Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-4-isopropylbenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-piperazinyl)phenyl]-4-isopropylbenzamide [ACD/IUPAC Name]
N-[2-(4-Benzoyl-1-pipérazinyl)phényl]-4-isopropylbenzamide [French] [ACD/IUPAC Name]
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-(propan-2-yl)benzamide
N-[2-(4-Benzoylpiperazin-1-yl)phenyl]-4-isopropylbenzamide
764710-22-7 [RN]
BCORKZWJUZXNSD-UHFFFAOYSA-N
N-[2-(4-Benzoyl-piperazin-1-yl)-phenyl]-4-isopropyl-benzamide
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04682385 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 128.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1374.70
    ACD/KOC (pH 5.5): 6133.96
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1376.77
    ACD/KOC (pH 7.4): 6143.18
    Polar Surface Area: 53 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 358.7±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-011 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):  0.1327
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.344E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9418
   Biowin2 (Non-Linear Model)     :   0.9223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8383  (months      )
   Biowin4 (Primary Survey Model) :   3.2901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2146
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1175
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 17.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  9.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7229 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+005
      Log Koc:  5.204 

 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 = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+011  hours   (9.93E+009 days)
    Half-Life from Model Lake :   2.6E+012  hours   (1.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00202         1.96         1000       
   Water     6.64            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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