ChemSpider 2D Image | 2-Ethyl-2,4-dimethyl-2,5-dihydro-1,3-thiazole | C7H13NS

2-Ethyl-2,4-dimethyl-2,5-dihydro-1,3-thiazole

  • Molecular FormulaC7H13NS
  • Average mass143.250 Da
  • Monoisotopic mass143.076874 Da
  • ChemSpider ID2327370

More details:

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

2-Ethyl-2,4-dimethyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-Ethyl-2,4-dimethyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-Éthyl-2,4-diméthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-ethyl-2,5-dihydro-2,4-dimethyl- [ACD/Index Name]
2,4-Dimethyl-2-ethyl-3-thiazoline
2,4-Dimethylthiazole [ACD/IUPAC Name]
2-ethyl-2,4-dimethyl-5H-1,3-thiazole
3-Thiazoline, 2,4-dimethyl-2-ethyl-
80881-40-9 [RN]
MFCD01680819
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 194.0±33.0 °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: 71.1±25.4 °C
Index of Refraction: 1.535
Molar Refractivity: 43.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 33.29
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 59.48
ACD/KOC (pH 7.4): 590.36
Polar Surface Area: 38 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 32.9±7.0 dyne/cm
Molar Volume: 138.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.561  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.4
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.343E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  0.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4954
   Biowin2 (Non-Linear Model)     :   0.3211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.3807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1691
 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):  68.1 Pa (0.511 mm Hg)
  Log Koa (Koawin est  ): 4.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-008 
       Octanol/air (Koa) model:  4.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-006 
       Mackay model           :  3.52E-006 
       Octanol/air (Koa) model:  3.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0856 E-12 cm3/molecule-sec
      Half-Life =     1.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686
      Log Koc:  2.836 

 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 = 2.682 (BCF = 480.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0332 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.242  hours
    Half-Life from Model Lake :      113.9  hours   (4.746 days)

 Removal In Wastewater Treatment:
    Total removal:              94.64  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    31.76  percent
    Total to Air:               62.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.2             28.2         1000       
   Water     15.7            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 498 hr

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