ChemSpider 2D Image | Imidazo[1,2-a]pyridin-2-ylmethanesulfonyl chloride | C8H7ClN2O2S

Imidazo[1,2-a]pyridin-2-ylmethanesulfonyl chloride

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID16819382

More details:

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

Chlorure d'imidazo[1,2-a]pyridin-2-ylméthanesulfonyle [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-2-ylmethanesulfonyl chloride [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-2-ylmethansulfonylchlorid [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-2-methanesulfonyl chloride [ACD/Index Name]
{imidazo[1,2-a]pyridin-2-yl}methanesulfonyl chloride
1016724-48-3 [RN]
imidazo[1,2-a]pyridin-2-ylmethanesulfonyl chloride(WXC09372)
MFCD09816869

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 55.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.07
    ACD/KOC (pH 5.5): 70.91
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.22
    ACD/KOC (pH 7.4): 97.46
    Polar Surface Area: 60 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 149.5±7.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-007  (Modified Grain method)
    Subcooled liquid VP: 9.08E-006 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):  135.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10381 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6377
   Biowin2 (Non-Linear Model)     :   0.4337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0113
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3516
 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):  0.00121 Pa (9.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7398 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.1
      Log Koc:  2.238 

 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 = 1.416 (BCF = 26.08)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+007  hours   (2.503E+006 days)
    Half-Life from Model Lake : 6.554E+008  hours   (2.731E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000129        2.65         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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