ChemSpider 2D Image | 4-ethyl-2-methylthiazoline | C6H11NS

4-ethyl-2-methylthiazoline

  • Molecular FormulaC6H11NS
  • Average mass129.223 Da
  • Monoisotopic mass129.061218 Da
  • ChemSpider ID96523

More details:

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

224-297-3 [EINECS]
2-Thiazoline, 4-ethyl-2-methyl-
4293-61-2 [RN]
4-Ethyl-2-methyl-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
4-Ethyl-2-methyl-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
4-Éthyl-2-méthyl-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
4-ethyl-2-methylthiazoline
4-Ethyl-4,5-dihydro-2-methylthiazole
Thiazole, 4-ethyl-4,5-dihydro-2-methyl- [ACD/Index Name]
[4293-61-2] [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1011 (estimated with error: 89) NIST Spectra mainlib_231314

    • Retention Index (Normal Alkane):

      966 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; CAS no: 4293612; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lorenz, G.; Stern, D.J.; Flath, R.A.; Haddon, W.F.; Tillin, S.J.; Teranishi, R., Identification of sheep liver volatiles, J. Agric. Food Chem., 31, 1983, 1052-1057.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 170.1±9.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 56.7±18.7 °C
Index of Refraction: 1.561
Molar Refractivity: 38.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 66.82
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 109.39
Polar Surface Area: 38 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 117.7±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.902  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.05
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -2.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6860
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.3477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6224
 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):  109 Pa (0.82 mm Hg)
  Log Koa (Koawin est  ): 6.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-008 
       Octanol/air (Koa) model:  3.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.91E-007 
       Mackay model           :  2.2E-006 
       Octanol/air (Koa) model:  3.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7967 E-12 cm3/molecule-sec
      Half-Life =     0.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.7
      Log Koc:  2.658 

 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 = 2.025 (BCF = 105.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.62  hours
    Half-Life from Model Lake :      243.9  hours   (10.16 days)

 Removal In Wastewater Treatment:
    Total removal:              16.20  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.60  percent
    Total to Air:                2.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            23.8         1000       
   Water     22              360          1000       
   Soil      74.8            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 456 hr

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