ChemSpider 2D Image | 3-Bromofluorobenzene | C6H4BrF

3-Bromofluorobenzene

  • Molecular FormulaC6H4BrF
  • Average mass174.998 Da
  • Monoisotopic mass173.948029 Da
  • ChemSpider ID13875307

More details:

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

1073-06-9 [RN]
1853969 [Beilstein]
1-Brom-3-fluorbenzol [German] [ACD/IUPAC Name]
1-Bromo-3-fluorobenzene [ACD/IUPAC Name]
1-Bromo-3-fluorobenzène [French] [ACD/IUPAC Name]
1-fluoro-3-bromobenzene
214-023-0 [EINECS]
3-Bromofluorobenzene
Benzene, 1-bromo-3-fluoro- [ACD/Index Name]
Benzene, 1-fluoro-3-bromo-
More...

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

DA1225000 [DBID]
MFCD00000326 [DBID] [MDL number]
B67007_ALDRICH [DBID]
Jsp000656 [DBID]
NSC 10267 [DBID]
OS-7798 [DBID]
TL806401 [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: 150.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 38.9±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 96.94
ACD/KOC (pH 5.5): 919.53
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 96.94
ACD/KOC (pH 7.4): 919.53
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 109.8±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) =  3.08
    Log Kow (Exper. database match) =  2.92
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  150 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  186.8
       log Kow used: 2.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  378 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.19 mg/L
    Wat Sol (Exper. database match) =  378.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-003  atm-m3/mole
   Group Method:   6.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.943E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (exp database)
  Log Kaw used:  -0.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2561
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  489 Pa (3.67 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-009 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-007 
       Mackay model           :  4.9E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5375 E-12 cm3/molecule-sec
      Half-Life =     6.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.473  hours
    Half-Life from Model Lake :        127  hours   (5.291 days)

 Removal In Wastewater Treatment:
    Total removal:              71.90  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:               68.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.3            167          1000       
   Water     33.9            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  0.648           8.1e+003     0          
     Persistence Time: 238 hr

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