ChemSpider 2D Image | 2-Bromo-3,5-dimethylpyridine | C7H8BrN

2-Bromo-3,5-dimethylpyridine

  • Molecular FormulaC7H8BrN
  • Average mass186.049 Da
  • Monoisotopic mass184.984009 Da
  • ChemSpider ID9312946

More details:

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

2-Brom-3,5-dimethylpyridin [German] [ACD/IUPAC Name]
2-Bromo-3,5-dimethylpyridine [ACD/IUPAC Name]
2-Bromo-3,5-diméthylpyridine [French] [ACD/IUPAC Name]
92992-85-3 [RN]
MFCD00234308 [MDL number]
Pyridine, 2-bromo-3,5-dimethyl- [ACD/Index Name]
[92992-85-3] [RN]
2-Bromo-3,5-dimethyl-pyridine
2-bromo-3,5-dimethylpyridine(rs20012993)
2-Bromo-3,5-dimethylpyridine|2-Bromo-3,5-lutidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 242.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 100.3±25.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 41.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.37
    ACD/KOC (pH 5.5): 455.85
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.38
    ACD/KOC (pH 7.4): 455.88
    Polar Surface Area: 13 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 131.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.147  (Modified Grain method)
    Subcooled liquid VP: 0.175 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):  213.4
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5034
   Biowin2 (Non-Linear Model)     :   0.1425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.2792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  23.3 Pa (0.175 mm Hg)
  Log Koa (Koawin est  ): 6.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  8.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9947 E-12 cm3/molecule-sec
      Half-Life =    10.753 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 1.448 (BCF = 28.03)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      234.9  hours   (9.788 days)
    Half-Life from Model Lake :       2677  hours   (111.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            258          1000       
   Water     20.1            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.29            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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