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Search term: MF = 'C_{7}H_{9}NO_{3}S'
ChemSpider 2D Image | Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate | C7H9NO3S

Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate

  • Molecular FormulaC7H9NO3S
  • Average mass187.216 Da
  • Monoisotopic mass187.030319 Da
  • ChemSpider ID14516311

More details:

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

20737-48-8 [RN]
4-Hydroxy-2-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-hydroxy-2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 4-hydroxy-2-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 4-hydroxy-2-methylthiazole-5-carboxylate
Ethyl-4-hydroxy-2-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD08275722 [MDL number]
[20737-48-8] [RN]
4-Hydroxy-2-methyl thiazole-5-carboxylic acid ethyl ester
4-Hydroxy-2-methylthiazole-5-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 270.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 117.5±21.8 °C
    Index of Refraction: 1.563
    Molar Refractivity: 45.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.97
    ACD/KOC (pH 5.5): 229.58
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 10.91
    ACD/KOC (pH 7.4): 179.18
    Polar Surface Area: 88 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 141.2±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000666 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):  760.2
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1514e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -9.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.6925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6633
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0888 Pa (0.000666 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3377 E-12 cm3/molecule-sec
      Half-Life =     3.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 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 = 0.945 (BCF = 8.811)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+008  hours   (8.877E+006 days)
    Half-Life from Model Lake : 2.324E+009  hours   (9.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       7.09e-005       76.9         1000       
   Water     21.4            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 724 hr

    Click to predict properties on the Chemicalize site


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