Found 16 results

Search term: MF = 'C_{7}H_{2}Br_{2}FN'
ChemSpider 2D Image | 2,6-Dibromo-4-fluorophenyl isocyanide | C7H2Br2FN

2,6-Dibromo-4-fluorophenyl isocyanide

  • Molecular FormulaC7H2Br2FN
  • Average mass278.904 Da
  • Monoisotopic mass276.853790 Da
  • ChemSpider ID2038793

More details:

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

1,3-Dibrom-5-fluor-2-isocyanobenzol [German] [ACD/IUPAC Name]
1,3-Dibromo-5-fluoro-2-isocyanobenzene [ACD/IUPAC Name]
1,3-Dibromo-5-fluoro-2-isocyanobenzène [French] [ACD/IUPAC Name]
11271674 [Beilstein]
2,6-Dibromo-4-fluorophenyl isocyanide [ACD/IUPAC Name]
Benzene, 1,3-dibromo-5-fluoro-2-isocyano- [ACD/Index Name]
FR CE EE D1NC [WLN]
730971-47-8 [RN]
MFCD04117622 [MDL number]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Modified Grain method)
    Subcooled liquid VP: 0.168 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):  5.399
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.176E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -1.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9039  (months      )
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2498
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  22.4 Pa (0.168 mm Hg)
  Log Koa (Koawin est  ): 5.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6914 E-12 cm3/molecule-sec
      Half-Life =    15.469 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-006 (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 = 2.437 (BCF = 273.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.271  hours
    Half-Life from Model Lake :      186.6  hours   (7.776 days)

 Removal In Wastewater Treatment:
    Total removal:              41.44  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    31.25  percent
    Total to Air:                9.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            371          1000       
   Water     7.61            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  2.71            1.3e+004     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement