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Search term: 89488-29-9 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-4-methoxypyridine | C6H6BrNO

2-Bromo-4-methoxypyridine

  • Molecular FormulaC6H6BrNO
  • Average mass188.022 Da
  • Monoisotopic mass186.963272 Da
  • ChemSpider ID3925705

More details:

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

2-Brom-4-methoxypyridin [German] [ACD/IUPAC Name]
2-Bromo-4-methoxypyridine [ACD/IUPAC Name]
2-Bromo-4-méthoxypyridine [French] [ACD/IUPAC Name]
89488-29-9 [RN]
Pyridine, 2-bromo-4-methoxy- [ACD/Index Name]
[89488-29-9] [RN]
118289-16-0 [RN]
187331-46-0 [RN]
2-bromo-4-hydroxymethylpyridine
2-Bromo-4-Hydroxymethylpyridine (en)
More...

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

118289-16-0, 89488-29-9 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 231.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 93.5±21.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.35
    ACD/KOC (pH 5.5): 268.28
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.35
    ACD/KOC (pH 7.4): 268.39
    Polar Surface Area: 22 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 122.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Modified Grain method)
    Subcooled liquid VP: 0.168 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):  1532
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5250
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5063
   Biowin6 (MITI Non-Linear Model):   0.4607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2893
 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):  22.4 Pa (0.168 mm Hg)
  Log Koa (Koawin est  ): 6.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.000174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3983 E-12 cm3/molecule-sec
      Half-Life =     3.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.280 

 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 = 0.667 (BCF = 4.646)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4838  hours   (201.6 days)
    Half-Life from Model Lake : 5.289E+004  hours   (2204 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            75.5         1000       
   Water     30.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.095           8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


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