ChemSpider 2D Image | 4-Butoxy-N-[2-(5-chloro-1-naphthyl)-1,3-benzoxazol-5-yl]benzamide | C28H23ClN2O3

4-Butoxy-N-[2-(5-chloro-1-naphthyl)-1,3-benzoxazol-5-yl]benzamide

  • Molecular FormulaC28H23ClN2O3
  • Average mass470.947 Da
  • Monoisotopic mass470.139709 Da
  • ChemSpider ID1295745

More details:

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

4-Butoxy-N-[2-(5-chlor-1-naphthyl)-1,3-benzoxazol-5-yl]benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-[2-(5-chloro-1-naphthyl)-1,3-benzoxazol-5-yl]benzamide [ACD/IUPAC Name]
4-Butoxy-N-[2-(5-chloro-1-naphtyl)-1,3-benzoxazol-5-yl]benzamide [French] [ACD/IUPAC Name]
4-butoxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
Benzamide, 4-butoxy-N-[2-(5-chloro-1-naphthalenyl)-5-benzoxazolyl]- [ACD/Index Name]
461649-03-6 [RN]
4-Butoxy-N-[2-(5-chloro-naphthalen-1-yl)-benzooxazol-5-yl]-benzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 582.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.3±25.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 137.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.95
    ACD/LogD (pH 5.5): 6.41
    ACD/BCF (pH 5.5): 43740.57
    ACD/KOC (pH 5.5): 73016.73
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 43777.27
    ACD/KOC (pH 7.4): 73078.01
    Polar Surface Area: 64 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 363.3±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-016  (Modified Grain method)
    Subcooled liquid VP: 5.39E-013 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):  2.956e-005
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0314e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7914
   Biowin2 (Non-Linear Model)     :   0.7482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1378  (months      )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1054
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5160
 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):  7.19E-011 Pa (5.39E-013 mm Hg)
  Log Koa (Koawin est  ): 21.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+004 
       Octanol/air (Koa) model:  1.82E+009 
   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 =  59.0344 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 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    :  4.136E+007
      Log Koc:  7.617 

 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 = 4.037 (BCF = 1.089e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+013  hours   (4.412E+011 days)
    Half-Life from Model Lake : 1.155E+014  hours   (4.813E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000941        4.35         1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.16e+003 hr

    Click to predict properties on the Chemicalize site


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