ChemSpider 2D Image | 4-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole | C11H17NOS

4-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole

  • Molecular FormulaC11H17NOS
  • Average mass211.324 Da
  • Monoisotopic mass211.103088 Da
  • ChemSpider ID2137208

More details:

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

4-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole [ACD/IUPAC Name]
4-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-methyl-4-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
4-(2,2-dimethyloxan-4-yl)-2-methyl-1,3-thiazole
4-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-2-methyl-thiazole
88594-41-6 [RN]
AC1MEVKL
ACMC-20lbp4
AGN-PC-0JXYIM
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 298.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 134.2±21.8 °C
    Index of Refraction: 1.512
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.71
    ACD/KOC (pH 5.5): 632.96
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 58.14
    ACD/KOC (pH 7.4): 637.71
    Polar Surface Area: 50 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 199.1±3.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000625  (Modified Grain method)
    Subcooled liquid VP: 0.00263 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):  40.75
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.265E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2250
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2525
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8231
 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):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 9.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1442 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.8
      Log Koc:  2.851 

 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 = 1.980 (BCF = 95.51)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.809E+004  hours   (2837 days)
    Half-Life from Model Lake : 7.429E+005  hours   (3.096E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0753          11.1         1000       
   Water     12.8            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.882           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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