ChemSpider 2D Image | 2-{[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol | C11H14N2OS2

2-{[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol

  • Molecular FormulaC11H14N2OS2
  • Average mass254.372 Da
  • Monoisotopic mass254.054749 Da
  • ChemSpider ID3556916

More details:

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

2-{[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol [German] [ACD/IUPAC Name]
2-{[4-(2-Méthyl-2-propanyl)-1,3-thiazol-2-yl]méthyl}-1,3-thiazol-4-ol [French] [ACD/IUPAC Name]
4-Thiazolol, 2-[[4-(1,1-dimethylethyl)-2-thiazolyl]methyl]- [ACD/Index Name]
2-((4-(TERT-BUTYL)-1,3-THIAZOL-2-YL)METHYL)-1,3-THIAZOL-4-OL
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3-thiazol-4-ol
2-{[4-(tert-butyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol
861207-02-5 [RN]
MFCD04124745 [MDL number]

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

ZINC04089349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 390.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 189.9±23.7 °C
Index of Refraction: 1.606
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.53
ACD/KOC (pH 5.5): 772.80
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 49.82
ACD/KOC (pH 7.4): 503.10
Polar Surface Area: 102 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 199.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-007  (Modified Grain method)
    Subcooled liquid VP: 8.31E-006 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):  3.704
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  807.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.3014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0492
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0312
 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):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 16.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  2.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4869 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.837E+004
      Log Koc:  4.584 

 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 = 2.709 (BCF = 511.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+010  hours   (5.967E+008 days)
    Half-Life from Model Lake : 1.562E+011  hours   (6.51E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       5.06e-007       7.44         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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