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Search term: 701-45-1 (Found by approved synonym)
ChemSpider 2D Image | 3-Bromo-4-fluoronitrobenzene | C6H3BrFNO2

3-Bromo-4-fluoronitrobenzene

  • Molecular FormulaC6H3BrFNO2
  • Average mass219.996 Da
  • Monoisotopic mass218.933105 Da
  • ChemSpider ID62900

More details:

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

211-855-6 [EINECS]
2-Brom-1-fluor-4-nitrobenzol [German] [ACD/IUPAC Name]
2-Bromo-1-fluoro-4-nitrobenzene [ACD/IUPAC Name]
2-Bromo-1-fluoro-4-nitrobenzène [French] [ACD/IUPAC Name]
3-Bromo-4-fluoro-1-nitrobenzene
3-Bromo-4-fluoronitrobenzene
701-45-1 [RN]
Benzene, 2-bromo-1-fluoro-4-nitro- [ACD/Index Name]
WNR DF CE [WLN]
2-Bromo-1-fluoro-4-nitro-benzene
More...

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

MFCD00055433 [DBID]
CCRIS 4693 [DBID]
ZINC01845791 [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: 250.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 105.4±21.8 °C
Index of Refraction: 1.580
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.48
ACD/KOC (pH 5.5): 616.66
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.48
ACD/KOC (pH 7.4): 616.66
Polar Surface Area: 46 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 121.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    Subcooled liquid VP: 0.0247 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):  46.7
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-006  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.252E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -3.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0005  (months      )
   Biowin4 (Primary Survey Model) :   3.2819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0789
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  3.29 Pa (0.0247 mm Hg)
  Log Koa (Koawin est  ): 6.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-007 
       Octanol/air (Koa) model:  4.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-005 
       Mackay model           :  7.29E-005 
       Octanol/air (Koa) model:  3.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0875 E-12 cm3/molecule-sec
      Half-Life =   122.253 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.534 (BCF = 34.19)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.12  hours
    Half-Life from Model Lake :        322  hours   (13.42 days)

 Removal In Wastewater Treatment:
    Total removal:               7.48  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:                2.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            2.94e+003    1000       
   Water     14.8            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.294           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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