ChemSpider 2D Image | Ethyl 2-phenylthiazole-4-carboxylate | C12H11NO2S

Ethyl 2-phenylthiazole-4-carboxylate

  • Molecular FormulaC12H11NO2S
  • Average mass233.286 Da
  • Monoisotopic mass233.051056 Da
  • ChemSpider ID8212531

More details:






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

2-Phényl-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-phenyl-, ethyl ester [ACD/Index Name]
59937-01-8 [RN]
Ethyl 2-phenyl-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-phenylthiazole-4-carboxylate
Ethyl-2-phenyl-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
[59937-01-8] [RN]
2-(4-Ethylpiperazino)isonicotinonitrile
2-Phenyl-4-carboxythiazole
2-phenyl-4-thiazolecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00141954 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 365.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.7±25.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.12
    ACD/KOC (pH 5.5): 1281.38
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.12
    ACD/KOC (pH 7.4): 1281.38
    Polar Surface Area: 67 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 191.8±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) =  3.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  356.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.4E-006  (Modified Grain method)
        Subcooled liquid VP: 9.06E-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):  67.99
           log Kow used: 3.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  119.28 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.52E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.244E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.08  (KowWin est)
      Log Kaw used:  -6.987  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.067
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9388
       Biowin2 (Non-Linear Model)     :   0.9962
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8459  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4610
       Biowin6 (MITI Non-Linear Model):   0.3559
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6000
     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):  0.0121 Pa (9.06E-005 mm Hg)
      Log Koa (Koawin est  ): 10.067
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000248 
           Octanol/air (Koa) model:  0.00286 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00889 
           Mackay model           :  0.0195 
           Octanol/air (Koa) model:  0.186 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.2751 E-12 cm3/molecule-sec
          Half-Life =     2.028 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.332 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2929
          Log Koc:  3.467 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.674 (BCF = 47.22)
           log Kow used: 3.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.549E+005  hours   (1.479E+004 days)
        Half-Life from Model Lake : 3.871E+006  hours   (1.613E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.43  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.30  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       0.0438          48.7         1000       
       Water     16.8            360          1000       
       Soil      82.8            720          1000       
       Sediment  0.327           3.24e+003    0          
         Persistence Time: 769 hr
    
    
    
    
                        

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