ChemSpider 2D Image | 6-BROMO-2H-1,4-BENZOXAZIN-3(4H)-ONE | C8H6BrNO2

6-BROMO-2H-1,4-BENZOXAZIN-3(4H)-ONE

  • Molecular FormulaC8H6BrNO2
  • Average mass228.043 Da
  • Monoisotopic mass226.958176 Da
  • ChemSpider ID10619713

More details:

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

24036-52-0 [RN]
2H-1,4-Benzoxazin-3(4H)-one, 6-bromo- [ACD/Index Name]
6-Brom-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-bromo-2,4-dihydro-1,4-benzoxazin-3-one
6-Bromo-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-BROMO-2H-1,4-BENZOXAZIN-3(4H)-ONE [ACD/IUPAC Name]
6-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
MFCD00461173 [MDL number]
[24036-52-0] [RN]
177950-06-0 [RN]
More...

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

662348_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27493
      36/37/38 Alfa Aesar H27493
      H315-H319-H335 Alfa Aesar H27493
      HARMFUL / IRRITANT Alfa Aesar H27493
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27493
      Warning Alfa Aesar H27493
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27493

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

Density: 1.7±0.1 g/cm3
Boiling Point: 376.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.7±27.9 °C
Index of Refraction: 1.601
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.16
ACD/KOC (pH 5.5): 408.03
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.16
ACD/KOC (pH 7.4): 408.03
Polar Surface Area: 38 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 136.0±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  667.9
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2056.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8707
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5667
   Biowin6 (MITI Non-Linear Model):   0.5621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0399
 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):  0.00743 Pa (5.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000404 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0342 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.3
      Log Koc:  1.452 

 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 = 0.805 (BCF = 6.382)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+006  hours   (1.077E+005 days)
    Half-Life from Model Lake :  2.82E+007  hours   (1.175E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00339         23.3         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site


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