ChemSpider 2D Image | ETHYL 2-(FORMYLAMINO)-4-THIAZOLEACETATE | C8H10N2O3S

ETHYL 2-(FORMYLAMINO)-4-THIAZOLEACETATE

  • Molecular FormulaC8H10N2O3S
  • Average mass214.242 Da
  • Monoisotopic mass214.041214 Da
  • ChemSpider ID599580

More details:






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

(2-Formamido-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
265-300-8 [EINECS]
4-Thiazoleacetic acid, 2-(formylamino)-, ethyl ester [ACD/Index Name]
64987-05-9 [RN]
EFTA:Ethyl 2-(2-formylaminothiazol-4-yl) acetate
Ethyl (2-formamido-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
ethyl [2-(formylamino)-1,3-thiazol-4-yl]acetate
ETHYL 2-(FORMYLAMINO)-4-THIAZOLEACETATE
Ethyl-(2-formamido-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
MFCD00010411 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00056638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 341.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.3±25.7 °C
Index of Refraction: 1.586
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 72.70
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 67.79
Polar Surface Area: 97 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 158.2±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.65E-005 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):  2086
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0846
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5475
   Biowin6 (MITI Non-Linear Model):   0.5293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1693
 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):  0.00353 Pa (2.65E-005 mm Hg)
  Log Koa (Koawin est  ): 13.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000849 
       Octanol/air (Koa) model:  8.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0298 
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7556 E-12 cm3/molecule-sec
      Half-Life =     1.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.425 (BCF = 2.662)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+010  hours   (1.7E+009 days)
    Half-Life from Model Lake : 4.452E+011  hours   (1.855E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.53e-007       44.6         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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