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Search term: MF = 'C_{21}H_{16}N_{2}O_{2}'
ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)phenyl]-4-methylbenzamide | C21H16N2O2

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

  • Molecular FormulaC21H16N2O2
  • Average mass328.364 Da
  • Monoisotopic mass328.121185 Da
  • ChemSpider ID607153

More details:

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

Benzamide, N-[3-(2-benzoxazolyl)phenyl]-4-methyl- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-4-methylbenzamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phényl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
442524-48-3 [RN]
AC1LF36T
AGN-PC-0JV2WO
AP-970/41517751
GKOMOXGRXBMEET-UHFFFAOYSA-N
HMS1482A13
More...

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

ChemDiv3_003181 [DBID]
ZINC00072566 [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: 428.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 212.9±26.8 °C
    Index of Refraction: 1.682
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 874.14
    ACD/KOC (pH 5.5): 4437.91
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 874.16
    ACD/KOC (pH 7.4): 4438.04
    Polar Surface Area: 55 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 260.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.7528
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.600E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0019
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2487
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  2.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9819 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+005
      Log Koc:  5.126 

 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 = 2.947 (BCF = 885.6)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.038E+010  hours   (3.349E+009 days)
    Half-Life from Model Lake : 8.768E+011  hours   (3.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       5.88e-005       6.12         1000       
   Water     9.25            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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