ChemSpider 2D Image | ethyl 2-(3,4-dimethoxyphenyl)-4-hydroxythiazole-5-carboxylate | C14H15NO5S

ethyl 2-(3,4-dimethoxyphenyl)-4-hydroxythiazole-5-carboxylate

  • Molecular FormulaC14H15NO5S
  • Average mass309.338 Da
  • Monoisotopic mass309.067108 Da
  • ChemSpider ID17929222

More details:

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

2-(3,4-Diméthoxyphényl)-4-hydroxy-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-(3,4-dimethoxyphenyl)-4-hydroxy-, ethyl ester [ACD/Index Name]
924868-99-5 [RN]
Ethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
ethyl 2-(3,4-dimethoxyphenyl)-4-hydroxythiazole-5-carboxylate
Ethyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[924868-99-5] [RN]
2-(3,4-Dimethoxyphenyl)-5-(ethoxycarbonyl)-4-hydroxy-1,3-thiazole, 1,2-Dimethoxy-4-[5-(ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzene
2-(3,4-Dimethoxyphenyl)-5-(ethoxycarbonyl)-4-hydroxy-1,3-thiazole; 1,2-Dimethoxy-4-[5-(ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzene
DA-0722
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 449.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 225.4±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.51
    ACD/KOC (pH 5.5): 1292.55
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 95.50
    ACD/KOC (pH 7.4): 788.70
    Polar Surface Area: 106 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 238.3±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  29.79
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.809E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -13.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1541
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8243  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6656
   Biowin6 (MITI Non-Linear Model):   0.5059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9457
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 16.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  6.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1756 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2504
      Log Koc:  3.399 

 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 = 1.609 (BCF = 40.6)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+012  hours   (4.684E+010 days)
    Half-Life from Model Lake : 1.226E+013  hours   (5.11E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       5.5e-008        6.9          1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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