ChemSpider 2D Image | 4-(2-Isopropyltetrahydro-2H-pyran-4-yl)-1,3-thiazol-2-amine | C11H18N2OS

4-(2-Isopropyltetrahydro-2H-pyran-4-yl)-1,3-thiazol-2-amine

  • Molecular FormulaC11H18N2OS
  • Average mass226.338 Da
  • Monoisotopic mass226.113983 Da
  • ChemSpider ID564680

More details:

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

2-Thiazolamine, 4-[tetrahydro-2-(1-methylethyl)-2H-pyran-4-yl]- [ACD/Index Name]
4-(2-Isopropyltetrahydro-2H-pyran-4-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Isopropyltetrahydro-2H-pyran-4-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2-Isopropyltétrahydro-2H-pyran-4-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(2-Isopropyl-tetrahydro-pyran-4-yl)-thiazol-2-ylamine
4-(2-propan-2-yloxan-4-yl)-1,3-thiazol-2-amine
4-[2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-1,3-thiazol-2-amine
88572-06-9 [RN]

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

BAS 00399161 [DBID]
CBDivE_007944 [DBID]
MLS000029321 [DBID]
SMR000008820 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 369.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.2±22.3 °C
    Index of Refraction: 1.554
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 28.21
    ACD/KOC (pH 5.5): 357.22
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.95
    ACD/KOC (pH 7.4): 442.63
    Polar Surface Area: 76 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 198.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  56.47
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5878.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1134
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0972
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5214
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 12.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4428 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 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 = 1.781 (BCF = 60.33)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+008  hours   (6.912E+006 days)
    Half-Life from Model Lake :  1.81E+009  hours   (7.54E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       4.02e-005       6.19         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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