ChemSpider 2D Image | N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide | C27H22N2O3

N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID1364733

More details:

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

Benzamide, N-[2-(2-naphthalenyl)-5-benzoxazolyl]-4-propoxy- [ACD/Index Name]
N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(2-Naphthyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide [ACD/IUPAC Name]
N-[2-(2-Naphtyl)-1,3-benzoxazol-5-yl]-4-propoxybenzamide [French] [ACD/IUPAC Name]
312705-41-2 [RN]
N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-4-propoxybenzamide
SVWGZAJEYWYFGL-UHFFFAOYSA-N

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

AG-670/11900264 [DBID]
NCGC00098249-01 [DBID]
ZINC02050757 [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: 550.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±24.6 °C
    Index of Refraction: 1.686
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15951.14
    ACD/KOC (pH 5.5): 35462.74
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15973.22
    ACD/KOC (pH 7.4): 35511.83
    Polar Surface Area: 64 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 334.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-012 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):  0.0005574
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.8753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0086
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9174
 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):  4.59E-010 Pa (3.44E-012 mm Hg)
  Log Koa (Koawin est  ): 20.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+003 
       Octanol/air (Koa) model:  1.32E+008 
   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 =  85.8710 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 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    :  1.329E+007
      Log Koc:  7.123 

 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 = 4.250 (BCF = 1.778e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.864E+012  hours   (4.11E+011 days)
    Half-Life from Model Lake : 1.076E+014  hours   (4.484E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.000151        2.99         1000       
   Water     1.67            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.9            1.3e+004     0          
     Persistence Time: 5.77e+003 hr

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