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Search term: CYOXRSJAOKOHER-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Chloro-2-(4-chloro-3-methylphenyl)-4-methyl-1,2-thiazol-3(2H)-one | C11H9Cl2NOS

5-Chloro-2-(4-chloro-3-methylphenyl)-4-methyl-1,2-thiazol-3(2H)-one

  • Molecular FormulaC11H9Cl2NOS
  • Average mass274.166 Da
  • Monoisotopic mass272.978180 Da
  • ChemSpider ID649148

More details:

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

3(2H)-Isothiazolone, 5-chloro-2-(4-chloro-3-methylphenyl)-4-methyl- [ACD/Index Name]
5-Chlor-2-(4-chlor-3-methylphenyl)-4-methyl-1,2-thiazol-3(2H)-on [German] [ACD/IUPAC Name]
5-Chloro-2-(4-chloro-3-methylphenyl)-4-methyl-1,2-thiazol-3(2H)-one [ACD/IUPAC Name]
5-Chloro-2-(4-chloro-3-méthylphényl)-4-méthyl-1,2-thiazol-3(2H)-one [French] [ACD/IUPAC Name]
428860-24-6 [RN]
5-chloro-2-(4-chloro-3-methylphenyl)-4-methyl-3(2H)-isothiazolone
5-Chloro-2-(4-chloro-3-methyl-phenyl)-4-methyl-isothiazol-3-one
MFCD02973567 [MDL number]

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

EU-0009488 [DBID]
ZINC00181964 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 394.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±30.7 °C
Index of Refraction: 1.662
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.09
ACD/KOC (pH 5.5): 1796.41
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.09
ACD/KOC (pH 7.4): 1796.41
Polar Surface Area: 46 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 186.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  68.81
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.4 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 :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3779
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1387  (months      )
   Biowin4 (Primary Survey Model) :   3.1177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0297
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3185
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  3.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8211 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  522.1
      Log Koc:  2.718 

 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 = 1.464 (BCF = 29.13)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9062  hours   (377.6 days)
    Half-Life from Model Lake :   9.9E+004  hours   (4125 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           12.4         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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