ChemSpider 2D Image | 4-(Chloromethyl)-2-ethylthiazole | C6H8ClNS

4-(Chloromethyl)-2-ethylthiazole

  • Molecular FormulaC6H8ClNS
  • Average mass161.652 Da
  • Monoisotopic mass161.006592 Da
  • ChemSpider ID10825581

More details:

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

4-(Chlormethyl)-2-ethyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-(Chloromethyl)-2-ethyl-1,3-thiazole [ACD/IUPAC Name]
4-(Chlorométhyl)-2-éthyl-1,3-thiazole [French] [ACD/IUPAC Name]
4-(Chloromethyl)-2-ethylthiazole
40516-60-7 [RN]
Thiazole, 4-(chloromethyl)-2-ethyl- [ACD/Index Name]
4-(chloromethyl)-2-ethyl-1,3-thiazole hydrochloride
4-Chloromethyl-2-ethyl-thiazole
MFCD09040680 [MDL number]
Thiazole,4-(chloromethyl)-2-ethyl-

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 232.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 94.4±20.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 42.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.37
    ACD/KOC (pH 5.5): 419.33
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.37
    ACD/KOC (pH 7.4): 419.35
    Polar Surface Area: 41 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 132.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    Subcooled liquid VP: 0.0416 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):  256.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.901E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -4.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.3630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1296
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5173
 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):  5.55 Pa (0.0416 mm Hg)
  Log Koa (Koawin est  ): 6.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-007 
       Octanol/air (Koa) model:  1.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.95E-005 
       Mackay model           :  4.33E-005 
       Octanol/air (Koa) model:  0.000149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2153 E-12 cm3/molecule-sec
      Half-Life =     3.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.6
      Log Koc:  2.944 

 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 = 1.481 (BCF = 30.28)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      342.8  hours   (14.28 days)
    Half-Life from Model Lake :       3846  hours   (160.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            79.8         1000       
   Water     19.8            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.312           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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