ChemSpider 2D Image | N-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide | C16H13ClN2O2

N-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID2267787

More details:

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

Acetamide, N-[4-chloro-3-(5-methyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
N-[4-Chlor-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-Chloro-3-(5-méthyl-1,3-benzoxazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
690231-32-4 [RN]
AB01310699-01
AC1MH3ZE
AGN-PC-0KNMAI
AKOS000466949
CHEMBL35481
More...

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

ZINC04842503 [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: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.53
    ACD/KOC (pH 5.5): 2016.90
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.69
    ACD/KOC (pH 7.4): 2018.05
    Polar Surface Area: 55 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 226.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.73E-008 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):  7.174
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.4977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0414
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1580
 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):  6.31E-006 Pa (4.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9881 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.321E+004
      Log Koc:  4.366 

 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 = 2.211 (BCF = 162.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+010  hours   (8.564E+008 days)
    Half-Life from Model Lake : 2.242E+011  hours   (9.343E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       6.25e-006       12.2         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement