ChemSpider 2D Image | methylisothiazolinone | C4H5NOS


  • Molecular FormulaC4H5NOS
  • Average mass115.154 Da
  • Monoisotopic mass115.009186 Da
  • ChemSpider ID36393

More details:

Featured data source

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

220-239-6 [EINECS]
2682-20-4 [RN]
2-Methyl-1,2-thiazol-3(2H)-on [German] [ACD/IUPAC Name]
2-Methyl-1,2-thiazol-3(2H)-one [ACD/IUPAC Name]
2-Méthyl-1,2-thiazol-3(2H)-one [French] [ACD/IUPAC Name]
2-Methylisothiazol-3(2H)-one [ACD/IUPAC Name]
3(2H)-Isothiazolone, 2-methyl- [ACD/Index Name]
methylisothiazolinone [Wiki]

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

CHEBI:53620 [DBID]
Caswell No. 572A [DBID]
EPA Pesticide Chemical Code 107104 [DBID]
LS-86324 [DBID]
OR-1110 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 182.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 64.3±22.6 °C
Index of Refraction: 1.589
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.86
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.86
Polar Surface Area: 46 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 89.0±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.031  (Modified Grain method)
    Subcooled liquid VP: 0.0498 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):  5.367e+005
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5876e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -5.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3824
   Biowin6 (MITI Non-Linear Model):   0.3269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  6.64 Pa (0.0498 mm Hg)
  Log Koa (Koawin est  ): 4.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-007 
       Octanol/air (Koa) model:  1.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  1.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8376 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.88
      Log Koc:  1.445 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+004  hours   (527.8 days)
    Half-Life from Model Lake : 1.383E+005  hours   (5762 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       0.591           9.02         1000       
   Water     43.4            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 431 hr


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