ChemSpider 2D Image | 4-(2,4-dimethylphenyl)thiazole-2-carbaldehyde | C12H11NOS

4-(2,4-dimethylphenyl)thiazole-2-carbaldehyde

  • Molecular FormulaC12H11NOS
  • Average mass217.287 Da
  • Monoisotopic mass217.056137 Da
  • ChemSpider ID2829545

More details:

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

2-Thiazolecarboxaldehyde, 4-(2,4-dimethylphenyl)- [ACD/Index Name]
383143-90-6 [RN]
4-(2,4-Dimethylphenyl)-1,3-thiazol-2-carbaldehyd [German] [ACD/IUPAC Name]
4-(2,4-Dimethylphenyl)-1,3-thiazole-2-carbaldehyde [ACD/IUPAC Name]
4-(2,4-Diméthylphényl)-1,3-thiazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
4-(2,4-dimethylphenyl)-2-thiazolecarboxaldehyde
4-(2,4-dimethylphenyl)thiazole-2-carbaldehyde
(R)-2-Methylbutanamide
[383143-90-6] [RN]
389122-94-5 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 362.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.1±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.03
ACD/KOC (pH 5.5): 743.41
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.03
ACD/KOC (pH 7.4): 743.41
Polar Surface Area: 58 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 181.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-006  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  31.87
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.840E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0381
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5929
   Biowin6 (MITI Non-Linear Model):   0.5228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1666
 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):  0.0101 Pa (7.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4443 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1792
      Log Koc:  3.253 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.665E+005  hours   (4.027E+004 days)
    Half-Life from Model Lake : 1.054E+007  hours   (4.393E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00655         9.35         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.993           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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