ChemSpider 2D Image | N-[4-(4-Chlorophenoxy)phenyl]nicotinamide | C18H13ClN2O2

N-[4-(4-Chlorophenoxy)phenyl]nicotinamide

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID651101

More details:

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

3-Pyridinecarboxamide, N-[4-(4-chlorophenoxy)phenyl]- [ACD/Index Name]
N-[4-(4-Chlorophenoxy)phenyl]nicotinamide [ACD/IUPAC Name]
N-[4-(4-Chlorophénoxy)phényl]nicotinamide [French] [ACD/IUPAC Name]
N-[4-(4-chlorophenoxy)phenyl]pyridine-3-carboxamide
N-[4-(4-Chlorphenoxy)phenyl]nicotinamid [German] [ACD/IUPAC Name]
MFCD01117545
N-[4-(4-chlorophenoxy)phenyl]-3-pyridylcarboxamide
N-[4-(4-Chloro-phenoxy)-phenyl]-nicotinamide

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

BAS 01857241 [DBID]
ZINC00186093 [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: 407.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±24.6 °C
    Index of Refraction: 1.661
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 621.81
    ACD/KOC (pH 5.5): 3474.86
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 623.57
    ACD/KOC (pH 7.4): 3484.71
    Polar Surface Area: 51 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 244.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-008 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):  2.218
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.4214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9484  (months      )
   Biowin4 (Primary Survey Model) :   3.4776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1391
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4601
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  3.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4745 E-12 cm3/molecule-sec
      Half-Life =     0.932 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9129
      Log Koc:  3.960 

 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 = 2.543 (BCF = 349.5)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.074E+010  hours   (1.697E+009 days)
    Half-Life from Model Lake : 4.444E+011  hours   (1.852E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       5.11e-006       22.4         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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