ChemSpider 2D Image | 2-Chloro-3-methanesulfonylpyridine | C6H6ClNO2S

2-Chloro-3-methanesulfonylpyridine

  • Molecular FormulaC6H6ClNO2S
  • Average mass191.635 Da
  • Monoisotopic mass190.980774 Da
  • ChemSpider ID14064688

More details:

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

2-Chlor-3-(methylsulfonyl)pyridin [German] [ACD/IUPAC Name]
2-Chloro-3-(methylsulfonyl)pyridine [ACD/IUPAC Name]
2-Chloro-3-(méthylsulfonyl)pyridine [French] [ACD/IUPAC Name]
2-Chloro-3-methanesulfonylpyridine
70682-09-6 [RN]
Pyridine, 2-chloro-3-(methylsulfonyl)- [ACD/Index Name]
T6NJ BG CSW1 [WLN]
2-Chloro-3-(methanesulfonyl)pyridine
2-Chloro-3-(methylsulfonyl)pyridine|2-Chloro-3-methanesulfonylpyridine
2-chloro-3-methanesulphonylpyridine
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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: 379.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 183.0±27.9 °C
    Index of Refraction: 1.540
    Molar Refractivity: 42.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 40.90
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 40.90
    Polar Surface Area: 55 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 136.4±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000498  (Modified Grain method)
    Subcooled liquid VP: 0.00207 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):  4.649e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7998e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1398
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7090
 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):  0.276 Pa (0.00207 mm Hg)
  Log Koa (Koawin est  ): 5.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  8.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000392 
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  6.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1164 E-12 cm3/molecule-sec
      Half-Life =     9.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.7
      Log Koc:  2.296 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+004  hours   (442.7 days)
    Half-Life from Model Lake :  1.16E+005  hours   (4834 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.923           230          1000       
   Water     47.2            900          1000       
   Soil      51.8            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 866 hr

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