ChemSpider 2D Image | N-[4-(4-Methyl-1-piperazinyl)phenyl]-4-biphenylcarboxamide | C24H25N3O

N-[4-(4-Methyl-1-piperazinyl)phenyl]-4-biphenylcarboxamide

  • Molecular FormulaC24H25N3O
  • Average mass371.475 Da
  • Monoisotopic mass371.199768 Da
  • ChemSpider ID2258076

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Methyl-1-piperazinyl)phenyl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[4-(4-Méthyl-1-pipérazinyl)phényl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
838873-65-7 [RN]
AC1MGHHS
AGN-PC-0KNF5K
AKOS000467654
AP-970/43333597
CHEMBL2407269
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 25.17
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 188.90
    ACD/KOC (pH 7.4): 1111.08
    Polar Surface Area: 36 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 316.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-012  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  1.128
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8364  (months      )
   Biowin4 (Primary Survey Model) :   2.9461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2499
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4635
 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):  5.79E-008 Pa (4.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.8 
       Octanol/air (Koa) model:  2.36E+005 
   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 = 193.1416 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 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    :  2.008E+005
      Log Koc:  5.303 

 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 = 2.554 (BCF = 358.3)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+012  hours   (1.086E+011 days)
    Half-Life from Model Lake : 2.843E+013  hours   (1.185E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       6.68e-006       1.33         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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