ChemSpider 2D Image | Ethyl 4-methyl-2-(2-pentanylamino)-1,3-thiazole-5-carboxylate | C12H20N2O2S

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

  • Molecular FormulaC12H20N2O2S
  • Average mass256.364 Da
  • Monoisotopic mass256.124542 Da
  • ChemSpider ID4143391

More details:

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

4-Méthyl-2-(2-pentanylamino)-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-[(1-methylbutyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-(2-pentanylamino)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
ethyl 4-methyl-2-[(1-methylbutyl)amino]-1,3-thiazole-5-carboxylate
Ethyl-4-methyl-2-(2-pentanylamino)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
852389-01-6 [RN]
ethyl 4-methyl-2-[(pentan-2-yl)amino]-1,3-thiazole-5-carboxylate
MFCD06655450 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±25.7 °C
Index of Refraction: 1.543
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.20
ACD/KOC (pH 5.5): 1530.44
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.90
ACD/KOC (pH 7.4): 1543.50
Polar Surface Area: 79 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 228.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000195 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):  6.38
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6206
   Biowin2 (Non-Linear Model)     :   0.8926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2758
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0317
 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):  0.026 Pa (0.000195 mm Hg)
  Log Koa (Koawin est  ): 12.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00415 
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2858 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511.8
      Log Koc:  2.709 

 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 = 2.486 (BCF = 306.3)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+007  hours   (4.479E+005 days)
    Half-Life from Model Lake : 1.173E+008  hours   (4.887E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000625        9.07         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.52            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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