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ChemSpider 2D Image | Trifluoromethyl-5-bromo-2-pyridine | C6H3BrF3N

Trifluoromethyl-5-bromo-2-pyridine

  • Molecular FormulaC6H3BrF3N
  • Average mass225.994 Da
  • Monoisotopic mass224.940094 Da
  • ChemSpider ID2041927

More details:






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

5-Brom-2-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
5-Bromo-2-(trifluoromethyl)pyridine [ACD/IUPAC Name]
5-Bromo-2-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 5-bromo-2-(trifluoromethyl)- [ACD/Index Name]
T6NJ BXFFF EE [WLN]
Trifluoromethyl-5-bromo-2-pyridine
[436799-32-5]
160591-91-3 [RN]
2-trifluoromethyl-5-bromo pyridine
3-Bromo-6-(trifluoromethyl)pyridine
More...

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

661104_ALDRICH [DBID]
E4 [DBID]
MFCD06657686 [DBID]
ZINC04244987 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-05187]
    • Safety:

      20/21/36/37/39 Novochemy [NC-05187]
      26-37 Alfa Aesar B25731
      36/37/38 Alfa Aesar B25731
      36/37/38 Novochemy [NC-05187]
      GHS07; GHS09 Novochemy [NC-05187]
      H315-H319-H335 Alfa Aesar B25731
      H332; H403 Novochemy [NC-05187]
      IRRITANT Matrix Scientific 018137
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-05187]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25731
      R25,R36/37/38 SynQuest 3H32-B-36
      R52/53 Novochemy [NC-05187]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 3H32-B-36
      T Abblis Chemicals AB1001128
      Toxic/Irritant SynQuest 3439, 3H32-B-36
      Warning Alfa Aesar B25731
      Warning Novochemy [NC-05187]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25731

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 179.1±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 62.1±25.9 °C
Index of Refraction: 1.471
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.26
ACD/KOC (pH 5.5): 1027.85
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.26
ACD/KOC (pH 7.4): 1027.85
Polar Surface Area: 13 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 132.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  171.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2236.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1454
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8366  (months      )
   Biowin4 (Primary Survey Model) :   3.0750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2499
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  125 Pa (0.939 mm Hg)
  Log Koa (Koawin est  ): 5.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-007 
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0468 E-12 cm3/molecule-sec
      Half-Life =   228.466 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.5
      Log Koc:  2.581 

 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 = 1.346 (BCF = 22.2)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.61  hours   (1.567 days)
    Half-Life from Model Lake :      536.3  hours   (22.35 days)

 Removal In Wastewater Treatment:
    Total removal:               4.91  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            5.48e+003    1000       
   Water     18              1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  0.211           1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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