ChemSpider 2D Image | 2,2,4-Triethyl-2,5-dihydro-5-methylthiazole | C10H19NS

2,2,4-Triethyl-2,5-dihydro-5-methylthiazole

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID88459

More details:

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

2,2,4-Triethyl-2,5-dihydro-5-methylthiazole
2,2,4-Triethyl-5-methyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2,2,4-Triethyl-5-methyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2,2,4-Triéthyl-5-méthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
6950-81-8 [RN]
Thiazole, 2,2,4-triethyl-2,5-dihydro-5-methyl- [ACD/Index Name]
3-Thiazoline, 5-methyl-2,2,4-triethyl-
5-Methyl-2,2,4-triethyl-3-thiazoline
7150-76-7 [RN]
Thiazole, 2,5-dihydro-5-methyl-2,2,4-triethyl-

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

NCIOpen2_000191 [DBID]
NSC65619 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 103.1±25.4 °C
Index of Refraction: 1.522
Molar Refractivity: 56.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 47.65
ACD/KOC (pH 5.5): 222.79
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 842.28
ACD/KOC (pH 7.4): 3938.14
Polar Surface Area: 38 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 31.2±7.0 dyne/cm
Molar Volume: 186.1±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0219  (Modified Grain method)
    Subcooled liquid VP: 0.0384 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5866
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.104E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  0.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4754
   Biowin2 (Non-Linear Model)     :   0.2065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.2335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3010
 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):  5.12 Pa (0.0384 mm Hg)
  Log Koa (Koawin est  ): 5.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  4.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-005 
       Mackay model           :  4.69E-005 
       Octanol/air (Koa) model:  3.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7275 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4354
      Log Koc:  3.639 

 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 = 3.760 (BCF = 5752)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0776 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.399  hours
    Half-Life from Model Lake :      129.4  hours   (5.392 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.16  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    67.87  percent
    Total to Air:               28.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.537           14.5         1000       
   Water     4.44            900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  47.6            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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