ChemSpider 2D Image | 5-Hexyl-2-methyl-4,5-dihydro-1,3-thiazole | C10H19NS

5-Hexyl-2-methyl-4,5-dihydro-1,3-thiazole

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID454535

More details:

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

5-Hexyl-2-methyl-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
5-Hexyl-2-methyl-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
5-Hexyl-2-méthyl-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 5-hexyl-4,5-dihydro-2-methyl- [ACD/Index Name]
4233-81-2 [RN]
5-N-hexyl-2-methyl-δ^2-thiazoline
5-N-hexyl-2-methyl-δ2-thiazoline

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

Density: 1.0±0.1 g/cm3
Boiling Point: 251.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 105.9±18.7 °C
Index of Refraction: 1.533
Molar Refractivity: 56.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 275.28
ACD/KOC (pH 5.5): 1654.50
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.17
ACD/KOC (pH 7.4): 2873.93
Polar Surface Area: 38 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 182.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00901  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  1.036
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9908 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -2.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.9021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.3702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4086
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 7.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  0.000913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2225 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 3.537 (BCF = 3445)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.191  hours
    Half-Life from Model Lake :      181.7  hours   (7.57 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.17  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           10.6         1000       
   Water     11.2            360          1000       
   Soil      52.3            720          1000       
   Sediment  35.6            3.24e+003    0          
     Persistence Time: 662 hr

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