ChemSpider 2D Image | 2-Methyl-4-(2-propyl-tetrahydro-pyran-4-yl)-thiazole | C12H19NOS

2-Methyl-4-(2-propyl-tetrahydro-pyran-4-yl)-thiazole

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID2137231

More details:






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

2-Methyl-4-(2-propyltetrahydro-2H-pyran-4-yl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-Methyl-4-(2-propyltetrahydro-2H-pyran-4-yl)-1,3-thiazole [ACD/IUPAC Name]
2-Méthyl-4-(2-propyltétrahydro-2H-pyran-4-yl)-1,3-thiazole [French] [ACD/IUPAC Name]
2-Methyl-4-(2-propyl-tetrahydro-pyran-4-yl)-thiazole
Thiazole, 2-methyl-4-(tetrahydro-2-propyl-2H-pyran-4-yl)- [ACD/Index Name]
2-METHYL-4-(2-PROPYLOXAN-4-YL)-1,3-THIAZOLE
88572-07-0 [RN]

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

BAS 00691062 [DBID]
TimTec1_008240 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 327.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 151.7±22.3 °C
Index of Refraction: 1.511
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.81
ACD/KOC (pH 5.5): 1696.61
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.52
ACD/KOC (pH 7.4): 1709.33
Polar Surface Area: 50 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 214.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.00082 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):  12.14
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.507 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]:  4.079E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4022
   Biowin2 (Non-Linear Model)     :   0.0782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2540
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3179
 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):  0.109 Pa (0.00082 mm Hg)
  Log Koa (Koawin est  ): 10.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-005 
       Octanol/air (Koa) model:  0.0037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00099 
       Mackay model           :  0.00219 
       Octanol/air (Koa) model:  0.228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2172 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.387 (BCF = 243.9)
       log Kow used: 4.01 (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:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0804          6.38         1000       
   Water     12.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  3.11            8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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