ChemSpider 2D Image | 2-Ethyl-2,4,5-trimethyl-2,5-dihydro-1,3-thiazole | C8H15NS

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

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID88431

More details:

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

2-Ethyl-2,4,5-trimethyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-Ethyl-2,4,5-trimethyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-Éthyl-2,4,5-triméthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-ethyl-2,5-dihydro-2,4,5-trimethyl- [ACD/Index Name]
2289-64-7 [RN]
2-Ethyl-2,4,5-trimethyl-3-thiazoline
2-ETHYL-2,4,5-TRIMETHYL-5H-1,3-THIAZOLE
3-Thiazoline, 2-ethyl-2,4,5-trimethyl-
4-27-00-00944 [Beilstein]
MFCD00047054

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

BRN 0110827 [DBID]
NSC 62031 [DBID]
NSC62031 [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: 206.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.8±25.4 °C
Index of Refraction: 1.530
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 11.26
ACD/KOC (pH 5.5): 77.60
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 208.37
ACD/KOC (pH 7.4): 1436.49
Polar Surface Area: 38 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.9±7.0 dyne/cm
Molar Volume: 153.7±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.231  (Modified Grain method)
    Subcooled liquid VP: 0.254 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):  5.497
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  0.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4887
   Biowin2 (Non-Linear Model)     :   0.2793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.2248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2490
 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):  33.9 Pa (0.254 mm Hg)
  Log Koa (Koawin est  ): 4.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-008 
       Octanol/air (Koa) model:  8.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-006 
       Mackay model           :  7.09E-006 
       Octanol/air (Koa) model:  7.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4299 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1134
      Log Koc:  3.055 

 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 = 3.004 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.044 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.296  hours
    Half-Life from Model Lake :      119.3  hours   (4.971 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.41  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    46.41  percent
    Total to Air:               49.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             16.6         1000       
   Water     11              900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  16.5            8.1e+003     0          
     Persistence Time: 706 hr

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