ChemSpider 2D Image | Trimethylthiazoline | C6H11NS

Trimethylthiazoline

  • Molecular FormulaC6H11NS
  • Average mass129.223 Da
  • Monoisotopic mass129.061218 Da
  • ChemSpider ID231591

More details:






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

2,4,5-Trimethyl-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2,4,5-Trimethyl-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2,4,5-Triméthyl-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2,5-dihydro-2,4,5-trimethylthiazoline
Thiazole, 4,5-dihydro-2,4,5-trimethyl- [ACD/Index Name]
Trimethylthiazoline [Wiki]
2,4,5-Trimethyl-4,5-dihydrothiazole
2,4,5-trimethylthiazoline
23236-43-3 [RN]
4145-93-1 [RN]
More...

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

NSC98275 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 160.7±9.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 51.0±18.7 °C
Index of Refraction: 1.563
Molar Refractivity: 38.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 71.26
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.31
Polar Surface Area: 38 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 32.0±7.0 dyne/cm
Molar Volume: 116.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.7
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.5 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]:  2.023E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.131
      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)    :   0.3538
   Biowin6 (MITI Non-Linear Model):   0.1970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6763
 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):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 6.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  3.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6409 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.1
      Log Koc:  2.590 

 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 = 1.968 (BCF = 92.91)
       log Kow used: 3.46 (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:              14.66  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.03  percent
    Total to Air:                2.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             16.4         1000       
   Water     22.2            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.926           3.24e+003    0          
     Persistence Time: 452 hr




                    

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