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

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

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID2222509

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-pipérazinyl)phényl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-[4-(4-Butyrylpiperazin-1-yl)phenyl]biphenyl-4-carboxamide
688028-63-9 [RN]
AC1MHC06
AGN-PC-0KMYI5
AKOS000468593
AP-970/42443788
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04109425 [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: 593.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 313.0±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 685.51
    ACD/KOC (pH 5.5): 3703.19
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 702.40
    ACD/KOC (pH 7.4): 3794.44
    Polar Surface Area: 53 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 361.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-015  (Modified Grain method)
    Subcooled liquid VP: 4.48E-012 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):  0.2058
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8871
   Biowin2 (Non-Linear Model)     :   0.8695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9131  (months      )
   Biowin4 (Primary Survey Model) :   3.3586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1064
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9046
 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):  5.97E-010 Pa (4.48E-012 mm Hg)
  Log Koa (Koawin est  ): 17.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+003 
       Octanol/air (Koa) model:  1.61E+005 
   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 = 133.6006 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 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    :  4.487E+005
      Log Koc:  5.652 

 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 = 2.907 (BCF = 807.9)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.763E+011  hours   (2.818E+010 days)
    Half-Life from Model Lake : 7.378E+012  hours   (3.074E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00283         1.92         1000       
   Water     7.46            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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