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Search term: 161798-03-4 (Found by approved synonym)
ChemSpider 2D Image | ethyl 2-(3-formyl-4-iso butoxyphenyl)-4-methylthiazole-5-carboxylate | C18H21NO4S

ethyl 2-(3-formyl-4-iso butoxyphenyl)-4-methylthiazole-5-carboxylate

  • Molecular FormulaC18H21NO4S
  • Average mass347.429 Da
  • Monoisotopic mass347.119141 Da
  • ChemSpider ID9079418

More details:

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

161798-03-4 [RN]
2-(3-Formyl-4-isobutoxyphényl)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester [ACD/Index Name]
ethyl 2-(3-formyl-4-iso butoxyphenyl)-4-methylthiazole-5-carboxylate
Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
Ethyl-2-(3-formyl-4-isobutoxyphenyl)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[161798-03-4] [RN]
36505-48-3 [RN]
5-Thiazolecarboxylicacid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, 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: 1.2±0.1 g/cm3
    Boiling Point: 495.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.7±31.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 699.64
    ACD/KOC (pH 5.5): 3784.02
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 699.70
    ACD/KOC (pH 7.4): 3784.31
    Polar Surface Area: 94 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 293.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.4831
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -10.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2275
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7444
   Biowin6 (MITI Non-Linear Model):   0.6209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2979
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2670 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3654
      Log Koc:  3.563 

 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 = 3.018 (BCF = 1042)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+009  hours   (4.746E+007 days)
    Half-Life from Model Lake : 1.243E+010  hours   (5.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       3.29e-005       6.54         1000       
   Water     8.9             900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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