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Search term: 123843-67-4 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2,6-difluorobenzonitrile | C7H2BrF2N

4-Bromo-2,6-difluorobenzonitrile

  • Molecular FormulaC7H2BrF2N
  • Average mass217.998 Da
  • Monoisotopic mass216.933853 Da
  • ChemSpider ID2037676

More details:

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

123843-67-4 [RN]
4-Brom-2,6-difluorbenzonitril [German] [ACD/IUPAC Name]
4-Bromo-2,6-difluorobenzonitrile [ACD/IUPAC Name]
4-Bromo-2,6-difluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-bromo-2,6-difluoro- [ACD/Index Name]
MFCD01310981 [MDL number]
NCR BF FF DE [WLN]
[123843-67-4] [RN]
123843-67-4 4-bromo-2,6-difluorobenzonitrile
4-bromanyl-2,6-bis(fluoranyl)benzenecarbonitrile
More...

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

CCRIS 4693 [DBID]
ZINC02574361 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/38 Alfa Aesar H32795
      26-36/37 Alfa Aesar H32795
      6.1 Alfa Aesar H32795
      Danger Alfa Aesar H32795
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H32795
      H311-H302-H332-H315-H319 Alfa Aesar H32795
      P280h-P305+P351+P338-P309-P310 Alfa Aesar H32795

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

Density: 1.8±0.1 g/cm3
Boiling Point: 219.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.7±25.9 °C
Index of Refraction: 1.552
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.33
ACD/KOC (pH 5.5): 760.32
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.33
ACD/KOC (pH 7.4): 760.32
Polar Surface Area: 24 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 122.9±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0415  (Modified Grain method)
    Subcooled liquid VP: 0.0614 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):  73.27
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-005  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -2.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7796
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6852  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3401 E-12 cm3/molecule-sec
      Half-Life =    31.453 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.5
      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 = 1.480 (BCF = 30.18)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.387  hours
    Half-Life from Model Lake :      204.4  hours   (8.516 days)

 Removal In Wastewater Treatment:
    Total removal:              10.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                6.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            755          1000       
   Water     10.5            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.194           3.89e+004    0          
     Persistence Time: 1.86e+003 hr

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