Found 75 results

Search term: MF = 'C_{8}H_{3}BrF_{4}O_{2}'
ChemSpider 2D Image | 5-Bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine | C8H3BrF4O2

5-Bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine

  • Molecular FormulaC8H3BrF4O2
  • Average mass287.006 Da
  • Monoisotopic mass285.925232 Da
  • ChemSpider ID14069202

More details:

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

1,4-Benzodioxin, 5-bromo-2,2,3,3-tetrafluoro-2,3-dihydro- [ACD/Index Name]
5-Brom-2,2,3,3-tetrafluor-2,3-dihydro-1,4-benzodioxin [German] [ACD/IUPAC Name]
5-Bromo-2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxine [ACD/IUPAC Name]
5-Bromo-2,2,3,3-tétrafluoro-2,3-dihydro-1,4-benzodioxine [French] [ACD/IUPAC Name]
190903-76-5 [RN]
5-Bromo-2,2,3,3-tetrafluoro-1,4-benzodioxane
MFCD24842625 [MDL number]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 212.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 100.3±11.6 °C
Index of Refraction: 1.517
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.56
ACD/KOC (pH 5.5): 2844.47
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.56
ACD/KOC (pH 7.4): 2844.47
Polar Surface Area: 18 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 150.9±5.0 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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.0476 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):  0.8119
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -2.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.1552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8884  (months      )
   Biowin4 (Primary Survey Model) :   3.1275  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2374
 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):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 7.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  0.000882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7095 E-12 cm3/molecule-sec
      Half-Life =     0.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  935.6
      Log Koc:  2.971 

 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 = 3.136 (BCF = 1369)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.84  hours
    Half-Life from Model Lake :      369.4  hours   (15.39 days)

 Removal In Wastewater Treatment:
    Total removal:              77.27  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.10  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.47            21.9         1000       
   Water     7.93            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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