ChemSpider 2D Image | 4-Bromo-1,3-benzodioxole | C7H5BrO2

4-Bromo-1,3-benzodioxole

  • Molecular FormulaC7H5BrO2
  • Average mass201.017 Da
  • Monoisotopic mass199.947281 Da
  • ChemSpider ID2056510

More details:

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

1,3-Benzodioxole, 4-bromo- [ACD/Index Name]
4-Brom-1,3-benzodioxol [German] [ACD/IUPAC Name]
4-Bromo-1,3-benzodioxole [ACD/IUPAC Name]
4-Bromo-1,3-benzodioxole [French] [ACD/IUPAC Name]
4-Bromobenzo[d][1,3]dioxole
6698-13-1 [RN]
"4-BROMO-2H-1,3-BENZODIOXOLE"
(5S,10S,13R,14S)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
[6698-13-1] [RN]
1-Bromo-2,3-(methylenedioxy)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00158549 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 238.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 45.6±3.0 kJ/mol
    Flash Point: 109.7±19.8 °C
    Index of Refraction: 1.603
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.90
    ACD/KOC (pH 5.5): 571.67
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.90
    ACD/KOC (pH 7.4): 571.67
    Polar Surface Area: 18 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 116.8±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0343  (Modified Grain method)
    Subcooled liquid VP: 0.0545 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):  5343
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26180 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 :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0890
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3401
 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):  7.27 Pa (0.0545 mm Hg)
  Log Koa (Koawin est  ): 3.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-007 
       Octanol/air (Koa) model:  4.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  3.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4147 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.010000 E-17 cm3/molecule-sec
      Half-Life =     0.381 Days (at 7E11 mol/cm3)
      Half-Life =      9.138 Hrs
   Fraction sorbed to airborne particulates (phi): 2.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.958
      Log Koc:  0.471 

 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 = 0.119 (BCF = 1.314)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.334  hours
    Half-Life from Model Lake :      198.9  hours   (8.287 days)

 Removal In Wastewater Treatment:
    Total removal:               8.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                6.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.62            1.59         1000       
   Water     48.6            360          1000       
   Soil      50.7            720          1000       
   Sediment  0.0986          3.24e+003    0          
     Persistence Time: 214 hr

    Click to predict properties on the Chemicalize site


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