ChemSpider 2D Image | 5-Bromo-1,3-dichloro-2-fluorobenzene | C6H2BrCl2F

5-Bromo-1,3-dichloro-2-fluorobenzene

  • Molecular FormulaC6H2BrCl2F
  • Average mass243.889 Da
  • Monoisotopic mass241.870087 Da
  • ChemSpider ID16033069

More details:

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

17318-08-0 [RN]
5-Brom-1,3-dichlor-2-fluorbenzol [German] [ACD/IUPAC Name]
5-Bromo-1,3-dichloro-2-fluorobenzene [ACD/IUPAC Name]
5-Bromo-1,3-dichloro-2-fluorobenzène [French] [ACD/IUPAC Name]
Benzene, 5-bromo-1,3-dichloro-2-fluoro- [ACD/Index Name]
[17318-08-0] [RN]
1-bromo-3,5-dichloro-4-fluorobenzene
3,5-dichllor-4-fluoro-1-bromobenzene
3,5-Dichloro-4-fluorobromobenzene
3,5-Dichloro-4-fluorobromobenzene|5-Bromo-1,3-dichloro-2-fluorobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 234.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 95.5±25.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1018.66
    ACD/KOC (pH 5.5): 4951.64
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1018.66
    ACD/KOC (pH 7.4): 4951.64
    Polar Surface Area: 0 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 133.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0883  (Modified Grain method)
    Subcooled liquid VP: 0.106 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):  4.717
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-003  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -1.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6537
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1995
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 5.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  8.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2050 E-12 cm3/molecule-sec
      Half-Life =    52.170 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 2.667 (BCF = 464.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.795  hours
    Half-Life from Model Lake :      150.5  hours   (6.272 days)

 Removal In Wastewater Treatment:
    Total removal:              76.64  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    37.87  percent
    Total to Air:               38.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            1.25e+003    1000       
   Water     4.08            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  4.52            3.89e+004    0          
     Persistence Time: 2.34e+003 hr

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