ChemSpider 2D Image | 3-Bromo-5-(methylsulfonyl)pyridine | C6H6BrNO2S

3-Bromo-5-(methylsulfonyl)pyridine

  • Molecular FormulaC6H6BrNO2S
  • Average mass236.086 Da
  • Monoisotopic mass234.930252 Da
  • ChemSpider ID11391053

More details:

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

3-Brom-5-(methylsulfonyl)pyridin [German] [ACD/IUPAC Name]
3-Bromo-5-(methylsulfonyl)pyridine [ACD/IUPAC Name]
3-Bromo-5-(méthylsulfonyl)pyridine [French] [ACD/IUPAC Name]
445491-71-4 [RN]
MFCD09801057 [MDL number]
Pyridine, 3-bromo-5-(methylsulfonyl)- [ACD/Index Name]
[445491-71-4] [RN]
3-amino-6-bromo-1H-pyrazin-2-one
3-amino-6-bromo-1H-pyrazin-2-one;3-Amino-6-bromopyrazin-2(1H)-one
3-Bromo-5-(methanesulfonyl)pyridine
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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: 1.7±0.1 g/cm3
    Boiling Point: 381.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 184.6±27.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 45.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.63
    ACD/KOC (pH 5.5): 69.51
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 69.51
    Polar Surface Area: 55 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 140.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000942 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):  1.677e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3702
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1113
 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):  0.126 Pa (0.000942 mm Hg)
  Log Koa (Koawin est  ): 7.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  1.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000862 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1106 E-12 cm3/molecule-sec
      Half-Life =     9.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.7
      Log Koc:  2.287 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+006  hours   (5.767E+004 days)
    Half-Life from Model Lake :  1.51E+007  hours   (6.291E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00898         231          1000       
   Water     45.3            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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