ChemSpider 2D Image | N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2-chloronicotinamide | C19H12ClN3O2

N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2-chloronicotinamide

  • Molecular FormulaC19H12ClN3O2
  • Average mass349.771 Da
  • Monoisotopic mass349.061798 Da
  • ChemSpider ID651931

More details:

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

3-Pyridinecarboxamide, N-[4-(2-benzoxazolyl)phenyl]-2-chloro- [ACD/Index Name]
N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2-chlornicotinamid [German] [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2-chloronicotinamide [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)phényl]-2-chloronicotinamide [French] [ACD/IUPAC Name]
586369-01-9 [RN]
N-(4-Benzooxazol-2-yl-phenyl)-2-chloro-nicotinamide
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-chloropyridine-3-carboxamide

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

BAS 06847642 [DBID]
ZINC00188051 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 450.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.9±27.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.83
    ACD/KOC (pH 5.5): 2228.09
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.46
    ACD/KOC (pH 7.4): 2225.66
    Polar Surface Area: 68 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 248.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    Subcooled liquid VP: 9.6E-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):  4.789
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.459E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4542
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9512  (months      )
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1387
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5427
 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):  1.28E-007 Pa (9.6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  3.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7428 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+005
      Log Koc:  5.135 

 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 = 2.107 (BCF = 127.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+012  hours   (6.233E+010 days)
    Half-Life from Model Lake : 1.632E+013  hours   (6.8E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.16e-006       10.4         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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