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ChemSpider 2D Image | 4-Methyl-3-thiazoline | C4H7NS

4-Methyl-3-thiazoline

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID459097

More details:






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

2,5-Dihydro-4-methylthiazole
3-Thiazoline, 4-methyl
4-Methyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
4-Methyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
4-Méthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
4-Methyl-3-thiazoline
52558-99-3 [RN]
T5N CS EUTJ E1 [WLN]
Thiazole, 2,5-dihydro-4-methyl- [ACD/Index Name]
4-methyl-2,5-dihydrothiazole
More...

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

3OA5TO72MI [DBID]
UNII:3OA5TO72MI [DBID]
UNII-3OA5TO72MI [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 158.7±33.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 49.8±25.4 °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: 1.55
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.60
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 146.60
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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1199
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1319.5 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]:  5.707E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -0.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.566
      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)    :   0.4510
   Biowin6 (MITI Non-Linear Model):   0.5244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  629 Pa (4.72 mm Hg)
  Log Koa (Koawin est  ): 2.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-009 
       Octanol/air (Koa) model:  9.04E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-007 
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  7.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2647 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.77E-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 = 1.090 (BCF = 12.32)
       log Kow used: 2.33 (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:              84.80  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.03  percent
    Total to Air:               83.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.6            20.9         1000       
   Water     65.4            360          1000       
   Soil      14.6            720          1000       
   Sediment  0.351           3.24e+003    0          
     Persistence Time: 95.1 hr




                    

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