ChemSpider 2D Image | 4-(2-Ethyl-2-methyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole | C12H19NOS

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

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2137217

More details:






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

4-(2-Ethyl-2-methyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
4-(2-Ethyl-2-methyltetrahydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole [ACD/IUPAC Name]
4-(2-Éthyl-2-méthyltétrahydro-2H-pyran-4-yl)-2-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 4-(2-ethyltetrahydro-2-methyl-2H-pyran-4-yl)-2-methyl- [ACD/Index Name]
4-(2-ethyl-2-methyloxan-4-yl)-2-methyl-1,3-thiazole
88572-14-9 [RN]
AB00093409-01
AC1MEVLC
ACMC-20lbhu
AGN-PC-0JXAM5
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 314.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 144.1±22.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.81
    ACD/KOC (pH 5.5): 1143.25
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.80
    ACD/KOC (pH 7.4): 1151.82
    Polar Surface Area: 50 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 216.7±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) =  3.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  308.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  99.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000231  (Modified Grain method)
        Subcooled liquid VP: 0.00121 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):  13.08
           log Kow used: 3.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  129.99 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-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.237E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.97  (KowWin est)
      Log Kaw used:  -6.168  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.138
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2183
       Biowin2 (Non-Linear Model)     :   0.0149
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3307  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2224  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2602
       Biowin6 (MITI Non-Linear Model):   0.1394
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7972
     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):  0.161 Pa (0.00121 mm Hg)
      Log Koa (Koawin est  ): 10.138
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.86E-005 
           Octanol/air (Koa) model:  0.00337 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000671 
           Mackay model           :  0.00149 
           Octanol/air (Koa) model:  0.212 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.1045 E-12 cm3/molecule-sec
          Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.917 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1410
          Log Koc:  3.149 
    
     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 = 2.358 (BCF = 228.1)
           log Kow used: 3.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.295E+004  hours   (2206 days)
        Half-Life from Model Lake : 5.777E+005  hours   (2.407E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.71  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.40  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       0.0896          9.83         1000       
       Water     12.4            900          1000       
       Soil      84.7            1.8e+003     1000       
       Sediment  2.74            8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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