ChemSpider 2D Image | Ethyl 1-(2-ethoxy-2-oxoethyl)-4-{[5-(2-methoxy-2-oxoethyl)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}-1H-imidazole-5-carboxylate | C17H22N4O7S

Ethyl 1-(2-ethoxy-2-oxoethyl)-4-{[5-(2-methoxy-2-oxoethyl)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}-1H-imidazole-5-carboxylate

  • Molecular FormulaC17H22N4O7S
  • Average mass426.444 Da
  • Monoisotopic mass426.120911 Da
  • ChemSpider ID4384442

More details:

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

1-(2-Éthoxy-2-oxoéthyl)-4-{[5-(2-méthoxy-2-oxoéthyl)-3-méthyl-4-oxo-1,3-thiazolidin-2-ylidène]amino}-1H-imidazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolidineacetic acid, 2-[[5-(ethoxycarbonyl)-1-(2-ethoxy-2-oxoethyl)-1H-imidazol-4-yl]imino]-3-methyl-4-oxo-, methyl ester [ACD/Index Name]
Ethyl 1-(2-ethoxy-2-oxoethyl)-4-{[5-(2-methoxy-2-oxoethyl)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino}-1H-imidazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-1-(2-ethoxy-2-oxoethyl)-4-{[5-(2-methoxy-2-oxoethyl)-3-methyl-4-oxo-1,3-thiazolidin-2-yliden]amino}-1H-imidazol-5-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.6±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 110.23
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.01
ACD/KOC (pH 7.4): 110.29
Polar Surface Area: 155 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 299.7±7.0 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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.45E-010 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):  243.9
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3559e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -18.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2772
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6232  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8213
   Biowin6 (MITI Non-Linear Model):   0.5561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5135
 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):  5.93E-008 Pa (4.45E-010 mm Hg)
  Log Koa (Koawin est  ): 18.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.6 
       Octanol/air (Koa) model:  5.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9175 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2122
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.582E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.071  days   
  Kb Half-Life at pH 7:     310.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+017  hours   (1.253E+016 days)
    Half-Life from Model Lake : 3.281E+018  hours   (1.367E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.84e-010       5.84         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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