ChemSpider 2D Image | 5-Bromo-2-methoxypyridine | C6H6BrNO

5-Bromo-2-methoxypyridine

  • Molecular FormulaC6H6BrNO
  • Average mass188.022 Da
  • Monoisotopic mass186.963272 Da
  • ChemSpider ID2016638

More details:

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

13472-85-0 [RN]
5-Brom-2-methoxypyridin [German] [ACD/IUPAC Name]
5-Bromo-2-methoxypyridine [ACD/IUPAC Name]
5-Bromo-2-méthoxypyridine [French] [ACD/IUPAC Name]
603-856-9 [EINECS]
Pyridine, 5-bromo-2-methoxy- [ACD/Index Name]
T6NJ BO1 EE [WLN]
[13472-85-0] [RN]
AC-907/25004518
BR-32435
More...

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

115150 [Beilstein] [DBID]
510297_ALDRICH [DBID]
CCRIS 4693 [DBID]
E4 [DBID]
MFCD01318952 [DBID] [MDL number]
ZINC00403318 [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: 197.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 72.9±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: 2.61
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.76
ACD/KOC (pH 5.5): 336.13
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.77
ACD/KOC (pH 7.4): 336.14
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) =  2.23

 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):  626.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.650E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.437
      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  ): 6.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  6.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  5.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9992 E-12 cm3/molecule-sec
      Half-Life =     5.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.203 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      529.6  hours   (22.07 days)
    Half-Life from Model Lake :       5892  hours   (245.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            128          1000       
   Water     25.7            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 941 hr

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