ChemSpider 2D Image | 6-Bromo-1,4-benzodioxane | C8H7BrO2

6-Bromo-1,4-benzodioxane

  • Molecular FormulaC8H7BrO2
  • Average mass215.044 Da
  • Monoisotopic mass213.962936 Da
  • ChemSpider ID94019

More details:

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

1,4-Benzodioxin, 6-bromo-2,3-dihydro- [ACD/Index Name]
257-817-2 [EINECS]
52287-51-1 [RN]
6-Brom-2,3-dihydro-1,4-benzodioxin [German] [ACD/IUPAC Name]
6-Bromo-1,4-benzodioxane
6-Bromo-2,3-dihydro-1,4-benzodioxine [ACD/IUPAC Name]
6-Bromo-2,3-dihydro-1,4-benzodioxine [French] [ACD/IUPAC Name]
[52287-51-1] [RN]
123-03-5 [RN]
3,4-(Ethylenedioxy)bromobenzene
More...

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

MFCD00040750 [DBID]
538523_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC04208942 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 258.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 117.6±22.6 °C
Index of Refraction: 1.579
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.70
ACD/KOC (pH 5.5): 703.61
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.70
ACD/KOC (pH 7.4): 703.61
Polar Surface Area: 18 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 134.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0109  (Modified Grain method)
    Subcooled liquid VP: 0.0216 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):  4630
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.661E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -2.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0957
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2201
 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):  2.88 Pa (0.0216 mm Hg)
  Log Koa (Koawin est  ): 3.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  1.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-005 
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  1.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0199 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.488400 E-17 cm3/molecule-sec
      Half-Life =     0.255 Days (at 7E11 mol/cm3)
      Half-Life =      6.128 Hrs
   Fraction sorbed to airborne particulates (phi): 6.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.109 (BCF = 1.286)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.51  hours   (1.021 days)
    Half-Life from Model Lake :      390.4  hours   (16.27 days)

 Removal In Wastewater Treatment:
    Total removal:               3.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           1.14         1000       
   Water     49.8            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 450 hr

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