ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-4-biphenylcarboxamide | C18H13ClN2O

N-(5-Chloro-2-pyridinyl)-4-biphenylcarboxamide

  • Molecular FormulaC18H13ClN2O
  • Average mass308.762 Da
  • Monoisotopic mass308.071655 Da
  • ChemSpider ID691176

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-(5-chloro-2-pyridinyl)- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
Biphenyl-4-carboxylic acid (5-chloro-pyridin-2-yl)-amide
MFCD00409611
N-(5-chloro(2-pyridyl))(4-phenylphenyl)carboxamide
N-(5-chloropyridin-2-yl)-4-phenylbenzamide
N-(5-chloropyridin-2-yl)biphenyl-4-carboxamide

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

ZINC00290679 [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: 412.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.1±27.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1004.15
    ACD/KOC (pH 5.5): 4900.82
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1004.12
    ACD/KOC (pH 7.4): 4900.67
    Polar Surface Area: 42 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 238.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  1.627
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6018
   Biowin2 (Non-Linear Model)     :   0.3684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0639  (months      )
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0085
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4200
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1631 E-12 cm3/molecule-sec
      Half-Life =     1.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.221E+004
      Log Koc:  4.347 

 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 = 2.750 (BCF = 562.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+010  hours   (4.711E+008 days)
    Half-Life from Model Lake : 1.233E+011  hours   (5.139E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.96e-005       35.8         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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