ChemSpider 2D Image | 2-[4-(Bromomethyl)phenyl]-1,3-benzoxazole | C14H10BrNO

2-[4-(Bromomethyl)phenyl]-1,3-benzoxazole

  • Molecular FormulaC14H10BrNO
  • Average mass288.139 Da
  • Monoisotopic mass286.994568 Da
  • ChemSpider ID9208689

More details:

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

2-[4-(Brommethyl)phenyl]-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-[4-(Bromomethyl)phenyl]-1,3-benzoxazole [ACD/IUPAC Name]
2-[4-(Bromométhyl)phényl]-1,3-benzoxazole [French] [ACD/IUPAC Name]
Benzoxazole, 2-[4-(bromomethyl)phenyl]- [ACD/Index Name]
2-(4-Bromomethyl-phenyl)-benzooxazole
2-(4-bromomethylphenyl)benzoxazole
24239-07-4 [RN]
4-(benzoxazol-2-yl)benzyl bromide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 366.3±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: 175.3±23.2 °C
Index of Refraction: 1.660
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1221.59
ACD/KOC (pH 5.5): 5639.19
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1221.64
ACD/KOC (pH 7.4): 5639.39
Polar Surface Area: 26 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 194.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  2.649
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.287 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -6.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5642
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0383
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.627 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0959 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+005
      Log Koc:  5.071 

 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 = 2.667 (BCF = 465)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+005  hours   (6172 days)
    Half-Life from Model Lake : 1.616E+006  hours   (6.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0447          14.2         1000       
   Water     10.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.03            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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