ChemSpider 2D Image | Ethyl 2-(sec-butylamino)-4-methyl-1,3-thiazole-5-carboxylate | C11H18N2O2S

Ethyl 2-(sec-butylamino)-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC11H18N2O2S
  • Average mass242.338 Da
  • Monoisotopic mass242.108902 Da
  • ChemSpider ID12556577

More details:

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

2-(sec-Butylamino)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[(1-methylpropyl)amino]-, ethyl ester [ACD/Index Name]
886497-55-8 [RN]
Ethyl 2-(sec-butylamino)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
ethyl 2-[(butan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 4-methyl-2-(sec-butylamino)-1,3-thiazole-5-carboxylate
Ethyl 4-methyl-2-[(1-methylpropyl)amino]-5-thiazolecarboxylate
Ethyl-2-(sec-butylamino)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
2- sec -Butylamino-4-methyl-thiazole-5-carboxylic
2- sec -Butylamino-4-methyl-thiazole-5-carboxylic acid ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 324.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.7±3.0 kJ/mol
    Flash Point: 150.3±25.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 67.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.94
    ACD/KOC (pH 5.5): 910.01
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.95
    ACD/KOC (pH 7.4): 919.51
    Polar Surface Area: 79 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 212.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000377 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):  20.04
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2258.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6273
   Biowin2 (Non-Linear Model)     :   0.9103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.1066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0058
 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):  0.0503 Pa (0.000377 mm Hg)
  Log Koa (Koawin est  ): 12.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-005 
       Octanol/air (Koa) model:  0.408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00215 
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8727 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.5
      Log Koc:  2.443 

 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 = 2.108 (BCF = 128.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.387E+007  hours   (5.78E+005 days)
    Half-Life from Model Lake : 1.513E+008  hours   (6.306E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000484        9.55         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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