ChemSpider 2D Image | 7-bromo-3,4-dihydro-2H-1,4-benzoxazine | C8H8BrNO

7-bromo-3,4-dihydro-2H-1,4-benzoxazine

  • Molecular FormulaC8H8BrNO
  • Average mass214.059 Da
  • Monoisotopic mass212.978912 Da
  • ChemSpider ID13199238

More details:






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

2H-1,4-Benzoxazine, 7-bromo-3,4-dihydro- [ACD/Index Name]
7-Brom-3,4-dihydro-2H-1,4-benzoxazin [German] [ACD/IUPAC Name]
7-bromo-3,4-dihydro-2H-1,4-benzoxazine [ACD/IUPAC Name]
7-Bromo-3,4-dihydro-2H-1,4-benzoxazine [French] [ACD/IUPAC Name]
7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine
7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine-3-carboxylic acid
105679-22-9 [RN]
1350738-87-2 [RN]
2H-1,4-Benzoxazine, 7-bromo-3,4-dihydro
7-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine
More...
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H61071
      36/37/38 Alfa Aesar H61071
      H315-H319-H335 Alfa Aesar H61071
      IRRITANT Matrix Scientific 073825
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61071
      Warning Alfa Aesar H61071

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 300.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.5±27.9 °C
Index of Refraction: 1.580
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.94
ACD/KOC (pH 5.5): 1148.09
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.80
ACD/KOC (pH 7.4): 1164.16
Polar Surface Area: 21 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 139.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    Subcooled liquid VP: 0.00496 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):  281
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1575.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.2030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2100
 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):  0.661 Pa (0.00496 mm Hg)
  Log Koa (Koawin est  ): 8.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-006 
       Octanol/air (Koa) model:  4.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000164 
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  0.00333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5874 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.98
      Log Koc:  1.929 

 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 = 1.211 (BCF = 16.25)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+004  hours   (822.5 days)
    Half-Life from Model Lake : 2.155E+005  hours   (8977 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.133           4.31         1000       
   Water     20.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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