ChemSpider 2D Image | [2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-thienyl)-1,3-thiazole-4-carboxylate | C19H14N2O2S3

[2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-thienyl)-1,3-thiazole-4-carboxylate

  • Molecular FormulaC19H14N2O2S3
  • Average mass398.522 Da
  • Monoisotopic mass398.021729 Da
  • ChemSpider ID6507109

More details:

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

[2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl 2-(2-thienyl)-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
[2-(4-Methylphenyl)-1,3-thiazol-4-yl]methyl-2-(2-thienyl)-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
2-(2-Thiényl)-1,3-thiazole-4-carboxylate de [2-(4-méthylphényl)-1,3-thiazol-4-yl]méthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-(2-thienyl)-, [2-(4-methylphenyl)-4-thiazolyl]methyl ester [ACD/Index Name]

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

ZINC07075270 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.5±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5075.20
ACD/KOC (pH 5.5): 15629.87
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5075.22
ACD/KOC (pH 7.4): 15629.92
Polar Surface Area: 137 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 289.8±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  0.0719
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7867
   Biowin2 (Non-Linear Model)     :   0.8815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2300
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  3.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0500 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+006
      Log Koc:  6.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.482 (BCF = 3036)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+011  hours   (9.721E+009 days)
    Half-Life from Model Lake : 2.545E+012  hours   (1.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       3.57e-005       10.2         1000       
   Water     5.83            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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