ChemSpider 2D Image | 3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine | C7H5BrF3NO

3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine

  • Molecular FormulaC7H5BrF3NO
  • Average mass256.020 Da
  • Monoisotopic mass254.950653 Da
  • ChemSpider ID13608628

More details:

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

124432-63-9 [RN]
3-Brom-2-methoxy-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
3-Bromo-2-methoxy-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
3-Bromo-2-méthoxy-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-bromo-2-methoxy-5-(trifluoromethyl)- [ACD/Index Name]
[124432-63-9] [RN]
1020253-15-9 [RN]
1033202-44-6 [RN]
2-Methoxy-3-bromo-5-trifluoromethylpyridine
3-Bromo-2-Methoxy-5-(Trifluoromethyl)pyridine (en)
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H61718
      36/37/38 Alfa Aesar H61718
      H315-H319-H335 Alfa Aesar H61718
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61718
      Warning Alfa Aesar H61718

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

Density: 1.6±0.1 g/cm3
Boiling Point: 196.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 72.7±27.3 °C
Index of Refraction: 1.471
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.86
ACD/KOC (pH 5.5): 985.91
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.86
ACD/KOC (pH 7.4): 985.91
Polar Surface Area: 22 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 156.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.099  (Modified Grain method)
    Subcooled liquid VP: 0.127 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):  41.05
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.124E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -3.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0278
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3847
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 6.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  7.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  5.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8601 E-12 cm3/molecule-sec
      Half-Life =    12.436 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 1.759 (BCF = 57.39)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       72.6  hours   (3.025 days)
    Half-Life from Model Lake :      926.2  hours   (38.59 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.50  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.832           299          1000       
   Water     8.53            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  0.395           3.89e+004    0          
     Persistence Time: 3.65e+003 hr

Click to predict properties on the Chemicalize site


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