ChemSpider 2D Image | 4-(4-tert-Butyl-1,3-thiazol-2-yl)benzaldehyde | C14H15NOS

4-(4-tert-Butyl-1,3-thiazol-2-yl)benzaldehyde

  • Molecular FormulaC14H15NOS
  • Average mass245.340 Da
  • Monoisotopic mass245.087433 Da
  • ChemSpider ID2059101

More details:






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

175202-78-5 [RN]
4-(4-tert-Butyl-1,3-thiazol-2-yl)benzaldehyde
4-[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]benzaldehyd [German] [ACD/IUPAC Name]
4-[4-(2-Methyl-2-propanyl)-1,3-thiazol-2-yl]benzaldehyde [ACD/IUPAC Name]
4-[4-(2-Méthyl-2-propanyl)-1,3-thiazol-2-yl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[4-(1,1-dimethylethyl)-2-thiazolyl]- [ACD/Index Name]
[175202-78-5]
'175202-78-5
4-(4-(tert-Butyl)thiazol-2-yl)benzaldehyde
4-(4-tert-butyl-2-thiazolyl)benzaldehyde
More...

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

CCRIS 4693 [DBID]
MFCD00084914 [DBID]
ZINC00161128 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 382.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 185.1±28.4 °C
Index of Refraction: 1.586
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 862.25
ACD/KOC (pH 5.5): 4394.01
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 862.72
ACD/KOC (pH 7.4): 4396.37
Polar Surface Area: 58 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 215.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-005 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):  4.529
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7314
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5036
   Biowin6 (MITI Non-Linear Model):   0.3196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0914
 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):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6988 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4775
      Log Koc:  3.679 

 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 = 2.675 (BCF = 473.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+005  hours   (2.022E+004 days)
    Half-Life from Model Lake : 5.293E+006  hours   (2.206E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.013           12.4         1000       
   Water     10.5            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  5.96            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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