ChemSpider 2D Image | N-[2-(3-Chlorophenyl)-1,3-benzoxazol-5-yl]propanamide | C16H13ClN2O2

N-[2-(3-Chlorophenyl)-1,3-benzoxazol-5-yl]propanamide

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID764897

More details:

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

N-[2-(3-Chlorophenyl)-1,3-benzoxazol-5-yl]propanamide [ACD/IUPAC Name]
N-[2-(3-Chlorophényl)-1,3-benzoxazol-5-yl]propanamide [French] [ACD/IUPAC Name]
N-[2-(3-Chlorphenyl)-1,3-benzoxazol-5-yl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[2-(3-chlorophenyl)-5-benzoxazolyl]- [ACD/Index Name]
420827-68-5 [RN]
AC1LGS5G
AGN-PC-0JXF22
AKOS000464229
MCULE-2099553250
MolPort-001-985-420
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02873964 [DBID]
ZINC00444370 [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: 501.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.1±24.6 °C
    Index of Refraction: 1.653
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 322.10
    ACD/KOC (pH 5.5): 2170.93
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 322.55
    ACD/KOC (pH 7.4): 2173.97
    Polar Surface Area: 55 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 226.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.66  (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):  8.013
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.3575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0576
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8557
 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  ): 15.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  531 
   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 =  18.3587 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.991 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    :  1.623E+005
      Log Koc:  5.210 

 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 = 2.168 (BCF = 147.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+010  hours   (7.122E+008 days)
    Half-Life from Model Lake : 1.865E+011  hours   (7.77E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.16e-005       14           1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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