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Search term: MF = 'C_{21}H_{15}ClN_{2}O_{2}'
ChemSpider 2D Image | 4-Chloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide | C21H15ClN2O2

4-Chloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

  • Molecular FormulaC21H15ClN2O2
  • Average mass362.809 Da
  • Monoisotopic mass362.082214 Da
  • ChemSpider ID1023617

More details:

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

4-Chlor-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide [ACD/IUPAC Name]
4-Chloro-N-[3-(6-méthyl-1,3-benzoxazol-2-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[3-(6-methyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
346454-42-0 [RN]
4-Chloro-N-[3-(6-methyl-benzooxazol-2-yl)-phenyl]-benzamide
AC1LO78G
AGN-PC-0K24FM
AKOS000451019
FJJODEOZMPLGGP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/11174002 [DBID]
ZINC00989425 [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: 453.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±25.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 4004.76
    ACD/KOC (pH 5.5): 13191.98
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 4005.00
    ACD/KOC (pH 7.4): 13192.76
    Polar Surface Area: 55 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 271.9±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-012  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  0.1315
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -12.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.2910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0617  (months      )
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1026
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5556
 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):  8.88E-008 Pa (6.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  1.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8932 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.139 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    :  2.166E+005
      Log Koc:  5.336 

 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 = 3.444 (BCF = 2777)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+011  hours   (4.751E+009 days)
    Half-Life from Model Lake : 1.244E+012  hours   (5.183E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       7.07e-005       6.28         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr

    Click to predict properties on the Chemicalize site


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