ChemSpider 2D Image | 5-Methoxy-2-(1-naphthyl)-1,3-benzoxazole | C18H13NO2

5-Methoxy-2-(1-naphthyl)-1,3-benzoxazole

  • Molecular FormulaC18H13NO2
  • Average mass275.301 Da
  • Monoisotopic mass275.094635 Da
  • ChemSpider ID1501728

More details:

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

5-Methoxy-2-(1-naphthyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
5-Methoxy-2-(1-naphthyl)-1,3-benzoxazole [ACD/IUPAC Name]
5-Méthoxy-2-(1-naphtyl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
Benzoxazole, 5-methoxy-2-(1-naphthalenyl)- [ACD/Index Name]
5-methoxy-2-(naphthalen-1-yl)-1,3-benzoxazole
5-methoxy-2-naphthalen-1-yl-1,3-benzoxazole
5-Methoxy-2-naphthalen-1-yl-benzooxazole
880388-89-6 [RN]

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

ZINC02358063 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 431.7±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 214.9±21.2 °C
    Index of Refraction: 1.673
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 1997.35
    ACD/KOC (pH 5.5): 7994.32
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2017.90
    ACD/KOC (pH 7.4): 8076.59
    Polar Surface Area: 35 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 223.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  0.1186
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7484
   Biowin2 (Non-Linear Model)     :   0.7937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1709
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0198
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3220 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.036E+005
      Log Koc:  5.482 

 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 = 2.949 (BCF = 889.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.475E+007  hours   (1.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00374         3.7          1000       
   Water     9.38            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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