ChemSpider 2D Image | N-{3-Chloro-4-[4-(4-propoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide | C26H27ClN4O3

N-{3-Chloro-4-[4-(4-propoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide

  • Molecular FormulaC26H27ClN4O3
  • Average mass478.971 Da
  • Monoisotopic mass478.177155 Da
  • ChemSpider ID2232073

More details:

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

3-Pyridinecarboxamide, N-[3-chloro-4-[4-(4-propoxybenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{3-Chlor-4-[4-(4-propoxybenzoyl)-1-piperazinyl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(4-propoxybenzoyl)-1-piperazinyl]phenyl}nicotinamide [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(4-propoxybenzoyl)-1-pipérazinyl]phényl}nicotinamide [French] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl}nicotinamide
689759-44-2 [RN]
N-(3-chloro-4-{4-[(4-propoxyphenyl)carbonyl]piperazin-1-yl}phenyl)pyridine-3-carboxamide
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
N-{3-Chloro-4-[4-(4-propoxy-benzoyl)-piperazin-1-yl]-phenyl}-nicotinamide
N-{3-CHLORO-4-[4-(4-PROPOXYBENZOYL)PIPERAZIN-1-YL]PHENYL}PYRIDINE-3-CARBOXAMIDE

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

ZINC04122904 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 622.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 133.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 733.70
    ACD/KOC (pH 5.5): 3889.52
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 750.52
    ACD/KOC (pH 7.4): 3978.69
    Polar Surface Area: 75 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 370.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.7147
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -16.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5295
   Biowin2 (Non-Linear Model)     :   0.1152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2986  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1080
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5151
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 20.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.06E+008 
   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 =  98.5567 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 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    :  1.271E+005
      Log Koc:  5.104 

 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 = 2.127 (BCF = 133.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.854E+015  hours   (2.022E+014 days)
    Half-Life from Model Lake : 5.295E+016  hours   (2.206E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       7.55e-007       2.6          1000       
   Water     4.47            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

    Click to predict properties on the Chemicalize site


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