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Search term: 161797-99-5 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate | C13H13NO3S

Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate

  • Molecular FormulaC13H13NO3S
  • Average mass263.312 Da
  • Monoisotopic mass263.061615 Da
  • ChemSpider ID10833555

More details:

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

161797-99-5 [RN]
2-(4-Hydroxyphényl)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-(4-hydroxyphenyl)-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate
Ethyl 2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylate
Ethyl-2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD03700424 [MDL number]
[161797-99-5] [RN]
1-Phenethyl-4-piperidone
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 211.9±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.31
ACD/KOC (pH 5.5): 941.84
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 90.20
ACD/KOC (pH 7.4): 846.97
Polar Surface Area: 88 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 206.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-006 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):  154.6
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1141.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9668
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.2881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2816
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1466 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7842
      Log Koc:  3.894 

 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 = 1.726 (BCF = 53.19)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.287E+009  hours   (1.37E+008 days)
    Half-Life from Model Lake : 3.586E+010  hours   (1.494E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       3.76e-006       9.46         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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