ChemSpider 2D Image | Methyl 6-(bromomethyl)picolinate | C8H8BrNO2

Methyl 6-(bromomethyl)picolinate

  • Molecular FormulaC8H8BrNO2
  • Average mass230.059 Da
  • Monoisotopic mass228.973831 Da
  • ChemSpider ID14014716

More details:

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

146462-25-1 [RN]
2-Bromomethyl-6-pyridine carboxylic acid methyl ester
2-Pyridinecarboxylic acid, 6-(bromomethyl)-, methyl ester [ACD/Index Name]
6-(Bromométhyl)-2-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(bromomethyl)-2-pyridinecarboxylate [ACD/IUPAC Name]
Methyl 6-(bromomethyl)picolinate
Methyl 6-(bromomethyl)pyridine-2-carboxylate
Methyl-6-(brommethyl)-2-pyridincarboxylat [German] [ACD/IUPAC Name]
MFCD03265368 [MDL number]
[146462-25-1] [RN]
More...

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: 1.5±0.1 g/cm3
    Boiling Point: 314.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.2±25.1 °C
    Index of Refraction: 1.563
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.38
    ACD/KOC (pH 5.5): 159.39
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.38
    ACD/KOC (pH 7.4): 159.39
    Polar Surface Area: 39 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 150.0±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00191  (Modified Grain method)
    Subcooled liquid VP: 0.00545 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):  2787
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52791 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.075E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -6.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6115
   Biowin2 (Non-Linear Model)     :   0.0945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4041
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6349
 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):  0.727 Pa (0.00545 mm Hg)
  Log Koa (Koawin est  ): 7.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E-006 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5635 E-12 cm3/molecule-sec
      Half-Life =    18.981 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.6
      Log Koc:  2.385 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.236 (BCF = 1.721)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+005  hours   (6402 days)
    Half-Life from Model Lake : 1.676E+006  hours   (6.984E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0713          456          1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement