ChemSpider 2D Image | Methylchloroisothiazolinone | C4H4ClNOS


  • Molecular FormulaC4H4ClNOS
  • Average mass149.599 Da
  • Monoisotopic mass148.970215 Da
  • ChemSpider ID30800

More details:

Featured data source

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

26172-55-4 [RN]
3(2H)-Isothiazolone, 5-chloro-2-methyl- [ACD/Index Name]
5-Chlor-2-methyl-1,2-thiazol-3(2H)-on [German] [ACD/IUPAC Name]
5-Chloro-2-methyl-1,2-thiazol-3(2H)-one [ACD/IUPAC Name]
5-Chloro-2-méthyl-1,2-thiazol-3(2H)-one [French] [ACD/IUPAC Name]
5-Chloro-2-methyl-4-isothiazolin-3-one (CMI)
Methylchloroisothiazolinone [Wiki]
MFCD00792550 [MDL number]

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

CHEBI:53621 [DBID]
00344_FLUKA [DBID]
BRN 1210149 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1210 (estimated with error: 89) NIST Spectra mainlib_250166, replib_103942
    • Retention Index (Normal Alkane):

      1226 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 3 min; CAS no: 26172554; Active phase: SE-54; Data type: Normal alkane RI; Authors: Matissek, R.; Wittkowski, R., Zur Analytik mikrobiocider Isothiazolone. I. Identifizierung mittels gas-chromatographie/massenspektrometric, Fresenius J. Anal. Chem., 318, 1984, 414-418.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 200.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.9±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.19
ACD/KOC (pH 5.5): 97.01
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 97.01
Polar Surface Area: 46 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 98.7±5.0 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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0054  (Modified Grain method)
    Subcooled liquid VP: 0.014 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):  1.487e+005
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.226e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -5.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5649
   Biowin2 (Non-Linear Model)     :   0.2752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2748
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6683
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (Koawin est  ): 5.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  7.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  6.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9447 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.15
      Log Koc:  1.655 

 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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+004  hours   (835.8 days)
    Half-Life from Model Lake : 2.189E+005  hours   (9123 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       0.33            11.6         1000       
   Water     49.1            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 772 hr


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