ChemSpider 2D Image | 2-(3-Bromophenyl)-5-methyl-1,3-benzoxazole | C14H10BrNO

2-(3-Bromophenyl)-5-methyl-1,3-benzoxazole

  • Molecular FormulaC14H10BrNO
  • Average mass288.139 Da
  • Monoisotopic mass286.994568 Da
  • ChemSpider ID703680

More details:

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

2-(3-Bromophenyl)-5-methyl-1,3-benzoxazole [ACD/IUPAC Name]
2-(3-Bromophényl)-5-méthyl-1,3-benzoxazole [French] [ACD/IUPAC Name]
2-(3-Bromphenyl)-5-methyl-1,3-benzoxazol [German] [ACD/IUPAC Name]
Benzoxazole, 2-(3-bromophenyl)-5-methyl- [ACD/Index Name]
2-(3-BROMOPHENYL)-5-METHYL BENZOXAZOLE
2-(3-Bromo-phenyl)-5-methyl-benzooxazole
61712-42-3 [RN]
835898-37-8 [RN]

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

ZINC00312771 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 366.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 175.5±23.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2168.23
    ACD/KOC (pH 5.5): 8500.91
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2170.24
    ACD/KOC (pH 7.4): 8508.78
    Polar Surface Area: 26 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 197.3±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-005 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):  0.9045
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.1012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7205 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.871E+004
      Log Koc:  4.994 

 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 = 3.088 (BCF = 1225)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.284E+004  hours   (1785 days)
    Half-Life from Model Lake : 4.675E+005  hours   (1.948E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.109           15.4         1000       
   Water     9.47            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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