ChemSpider 2D Image | 6-Bromo-2-benzoxazolinone | C7H4BrNO2

6-Bromo-2-benzoxazolinone

  • Molecular FormulaC7H4BrNO2
  • Average mass214.016 Da
  • Monoisotopic mass212.942535 Da
  • ChemSpider ID27746

More details:

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

19932-85-5 [RN]
2(3H)-Benzoxazolone, 6-bromo- [ACD/Index Name]
6-Brom-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
6-Bromo-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
6-Bromo-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
6-bromo-2(3H)-benzoxazolone
6-Bromo-2-benzoxazolinone
T56 BMVOJ GE [WLN]
[19932-85-5] [RN]
135506 [Beilstein]
More...

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

BRN 0135506 [DBID]
CCRIS 4693 [DBID]
NSC 26190 [DBID]
NSC26190 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.10
ACD/KOC (pH 5.5): 425.92
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 29.79
ACD/KOC (pH 7.4): 383.38
Polar Surface Area: 38 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 118.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00029 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):  3402
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10647 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.725E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6790
   Biowin2 (Non-Linear Model)     :   0.0303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1473
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 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):  0.0387 Pa (0.00029 mm Hg)
  Log Koa (Koawin est  ): 6.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  1.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00617 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0765 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 0.235 (BCF = 1.717)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+004  hours   (559.4 days)
    Half-Life from Model Lake : 1.466E+005  hours   (6108 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.178           2.89         1000       
   Water     44.6            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 692 hr

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