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Search term: 51776-71-7 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-4-(difluoromethyl)benzene | C7H5BrF2

1-Bromo-4-(difluoromethyl)benzene

  • Molecular FormulaC7H5BrF2
  • Average mass207.015 Da
  • Monoisotopic mass205.954269 Da
  • ChemSpider ID2041913

More details:

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

1-Brom-4-(difluormethyl)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(difluoromethyl)benzene [ACD/IUPAC Name]
1-Bromo-4-(difluorométhyl)benzène [French] [ACD/IUPAC Name]
4-Bromo-α,α-difluorotoluene
51776-71-7 [RN]
Benzene, 1-bromo-4-(difluoromethyl)- [ACD/Index Name]
MFCD06657964 [MDL number]
(4,5-difluoro-2-((4-methylpiperazin-1-yl)sulfonyl)phenyl)boronic acid
[51776-71-7] [RN]
160976-02-3 [RN]
More...

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

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

    • Safety:

      26-37-60 Alfa Aesar H33941
      36/37/38 Alfa Aesar H33941
      H315-H319-H335 Alfa Aesar H33941
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33941
      Warning Alfa Aesar H33941

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

Density: 1.5±0.1 g/cm3
Boiling Point: 208.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 79.8±24.6 °C
Index of Refraction: 1.499
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.52
ACD/KOC (pH 5.5): 1666.67
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.52
ACD/KOC (pH 7.4): 1666.67
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 133.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -0.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.1667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  149 Pa (1.12 mm Hg)
  Log Koa (Koawin est  ): 3.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-008 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-007 
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  8.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8140 E-12 cm3/molecule-sec
      Half-Life =    13.139 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.793 (BCF = 62.15)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00938 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.558  hours
    Half-Life from Model Lake :      137.6  hours   (5.735 days)

 Removal In Wastewater Treatment:
    Total removal:              79.41  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     4.99  percent
    Total to Air:               74.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.8            315          1000       
   Water     28.7            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 278 hr

Click to predict properties on the Chemicalize site


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