ChemSpider 2D Image | 2-(4-Methylthiazol-5-yl)ethyl butyrate | C10H15NO2S

2-(4-Methylthiazol-5-yl)ethyl butyrate

  • Molecular FormulaC10H15NO2S
  • Average mass213.297 Da
  • Monoisotopic mass213.082352 Da
  • ChemSpider ID2289906

More details:

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

167600 [Beilstein]
2-(4-Methyl-1,3-thiazol-5-yl)ethyl butyrate [ACD/IUPAC Name]
2-(4-Methyl-1,3-thiazol-5-yl)ethylbutyrat [German] [ACD/IUPAC Name]
2-(4-Methyl-5-thiazolyl)ethyl butanoate
2-(4-Methylthiazol-5-yl)ethyl butyrate [ACD/IUPAC Name]
303-209-8 [EINECS]
94159-31-6 [RN]
Butanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester [ACD/Index Name]
Butyrate de 2-(4-méthyl-1,3-thiazol-5-yl)éthyle [French] [ACD/IUPAC Name]
T5N CSJ D2OV3 E1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.5±23.7 °C
Index of Refraction: 1.514
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.51
ACD/KOC (pH 5.5): 429.26
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.67
ACD/KOC (pH 7.4): 431.28
Polar Surface Area: 67 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00051  (Modified Grain method)
    Subcooled liquid VP: 0.00199 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):  83.85
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9295
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5640
   Biowin6 (MITI Non-Linear Model):   0.6047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4173
 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):  0.265 Pa (0.00199 mm Hg)
  Log Koa (Koawin est  ): 9.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.00029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000408 
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.0227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8860 E-12 cm3/molecule-sec
      Half-Life =     1.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.820  days   
  Kb Half-Life at pH 7:       2.842  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.688 (BCF = 48.77)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.289E+004  hours   (1370 days)
    Half-Life from Model Lake : 3.589E+005  hours   (1.495E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.164           37.3         1000       
   Water     13.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.384           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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