ChemSpider 2D Image | N-[5-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-2-(4-chlorophenoxy)acetamide | C22H17ClN2O3

N-[5-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-2-(4-chlorophenoxy)acetamide

  • Molecular FormulaC22H17ClN2O3
  • Average mass392.835 Da
  • Monoisotopic mass392.092773 Da
  • ChemSpider ID876828

More details:

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

Acetamide, N-[5-(2-benzoxazolyl)-2-methylphenyl]-2-(4-chlorophenoxy)- [ACD/Index Name]
N-[5-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-2-(4-chlorophenoxy)acetamide [ACD/IUPAC Name]
N-[5-(1,3-Benzoxazol-2-yl)-2-méthylphényl]-2-(4-chlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-[5-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-2-(4-chlorphenoxy)acetamid [German] [ACD/IUPAC Name]
346454-66-8 [RN]
AC1LKBX3
AGN-PC-0JZEOD
AKOS000450692
FBOYQNVHFFYIHR-UHFFFAOYSA-N
MolPort-002-180-350
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/13105021 [DBID]
BIM-0049788.P001 [DBID]
CBMicro_049863 [DBID]
ZINC00677431 [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: 579.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.5±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6787.25
    ACD/KOC (pH 5.5): 19244.69
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6787.58
    ACD/KOC (pH 7.4): 19245.62
    Polar Surface Area: 64 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 294.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.2023
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7748
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9373  (months      )
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3516
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  3.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7651 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.103E+005
      Log Koc:  5.613 

 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 = 3.109 (BCF = 1284)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+011  hours   (3.202E+010 days)
    Half-Life from Model Lake : 8.384E+012  hours   (3.493E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       5.61e-005       4.86         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

    Click to predict properties on the Chemicalize site


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