ChemSpider 2D Image | 2-Methyl-3-thiazoline | C4H7NS

2-Methyl-3-thiazoline

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID2312641

More details:






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

2-Methyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-Methyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-Méthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2-Methyl-3-thiazoline
3-Thiazoline, 2-methyl-
66867-06-9 [RN]
T5N CS EUTJ B1 [WLN]
Thiazole, 2,5-dihydro-2-methyl- [ACD/Index Name]
4-27-00-00923 [Beilstein]
MFCD00085210 [MDL number]

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

BRN 0105678 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1349 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 66867069; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 194.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 71.6±27.3 °C
Index of Refraction: 1.591
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.05
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 60.95
Polar Surface Area: 38 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 86.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5143
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2791.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -0.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4562
   Biowin6 (MITI Non-Linear Model):   0.4018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7154
 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):  777 Pa (5.83 mm Hg)
  Log Koa (Koawin est  ): 1.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-009 
       Octanol/air (Koa) model:  1.61E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.09E-007 
       Octanol/air (Koa) model:  1.29E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8138 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.24E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.520 (BCF = 3.313)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.068  hours
    Half-Life from Model Lake :      95.99  hours   (4 days)

 Removal In Wastewater Treatment:
    Total removal:              84.75  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               84.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.7            13.6         1000       
   Water     77.5            360          1000       
   Soil      5.58            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 80.2 hr




                    

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