ChemSpider 2D Image | Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate | C10H14N2O2S

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

  • Molecular FormulaC10H14N2O2S
  • Average mass226.295 Da
  • Monoisotopic mass226.077591 Da
  • ChemSpider ID1446085

More details:

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

2-(Allylamino)-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 4-methyl-2-(2-propen-1-ylamino)-, ethyl ester [ACD/Index Name]
6721-80-8 [RN]
Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
ethyl 4-methyl-2-(prop-2-en-1-ylamino)-1,3-thiazole-5-carboxylate
ethyl 4-methyl-2-[(prop-2-en-1-yl)amino]-1,3-thiazole-5-carboxylate
Ethyl-2-(allylamino)-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
2-Allylamino-4-methyl-thiazole-5-carboxylic acid ethyl ester
AC1LY7PL
AGN-PC-0K9U2O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06731135 [DBID]
ZINC02236542 [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: 320.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 147.9±28.4 °C
Index of Refraction: 1.571
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.28
ACD/KOC (pH 5.5): 489.21
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.61
ACD/KOC (pH 7.4): 493.25
Polar Surface Area: 79 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 190.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000524 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):  72.79
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4483.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.1800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1102
 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):  0.0699 Pa (0.000524 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1839 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.3
      Log Koc:  2.234 

 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 = 1.681 (BCF = 48.02)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+007  hours   (9.972E+005 days)
    Half-Life from Model Lake : 2.611E+008  hours   (1.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00028         5.2          1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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