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Search term: MF = 'C_{19}H_{13}N_{3}O_{2}'
ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)phenyl]nicotinamide | C19H13N3O2

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

  • Molecular FormulaC19H13N3O2
  • Average mass315.325 Da
  • Monoisotopic mass315.100769 Da
  • ChemSpider ID678318

More details:

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

3-Pyridinecarboxamide, N-[3-(2-benzoxazolyl)phenyl]- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]nicotinamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phényl]nicotinamide [French] [ACD/IUPAC Name]
330178-30-8 [RN]
35473-69-9 [RN]
N-(3-(benzo[d]oxazol-2-yl)phenyl)nicotinamide
N-(3-Benzooxazol-2-yl-phenyl)-nicotinamide
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide

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

BAS 01063795 [DBID]
ChemDiv2_000495 [DBID]
ZINC00265162 [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: 421.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±23.2 °C
    Index of Refraction: 1.702
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.83
    ACD/KOC (pH 5.5): 792.39
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.04
    ACD/KOC (pH 7.4): 794.50
    Polar Surface Area: 68 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 236.9±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    Subcooled liquid VP: 2.9E-009 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):  27.31
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.719E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6530
   Biowin2 (Non-Linear Model)     :   0.3975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2339  (months      )
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0342
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2359
 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):  3.87E-007 Pa (2.9E-009 mm Hg)
  Log Koa (Koawin est  ): 18.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76 
       Octanol/air (Koa) model:  3.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5429 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.257E+004
      Log Koc:  4.917 

 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 = 1.611 (BCF = 40.8)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.622E+013  hours   (2.759E+012 days)
    Half-Life from Model Lake : 7.224E+014  hours   (3.01E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       3.74e-008       6.84         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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