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Search term: MF = 'C_{10}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate | C10H12N2O4S

ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate

  • Molecular FormulaC10H12N2O4S
  • Average mass256.278 Da
  • Monoisotopic mass256.051788 Da
  • ChemSpider ID2395542

More details:

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

3-(2-Amino-1,3-thiazol-4-yl)-5-oxotétrahydro-3-furanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-(2-AMINO-THIAZOL-4-YL)-5-OXO-TETRAHYDRO-FURAN-3-CARBOXYLIC ACID ETHYL ESTER
328275-97-4 [RN]
3-Furancarboxylic acid, 3-(2-amino-4-thiazolyl)tetrahydro-5-oxo-, ethyl ester [ACD/Index Name]
ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate
Ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxotetrahydro-3-furancarboxylate [ACD/IUPAC Name]
Ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxotetrahydrofuran-3-carboxylate
Ethyl-3-(2-amino-1,3-thiazol-4-yl)-5-oxotetrahydro-3-furancarboxylat [German] [ACD/IUPAC Name]
[328275-97-4] [RN]
3-(2-amino-4-thiazolyl)-5-oxo-3-oxolanecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02789555 [DBID]
MFCD00442719 [DBID]
MLS000110582 [DBID]
SMR000106511 [DBID]
TimTec1_000107 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±28.7 °C
    Index of Refraction: 1.599
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.48
    ACD/LogD (pH 5.5): 0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 24.01
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.45
    Polar Surface Area: 120 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 178.0±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3.68E-006 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):  1.608e+004
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -12.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5562
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6741  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.5583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1787
 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):  0.000491 Pa (3.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1192 E-12 cm3/molecule-sec
      Half-Life =     1.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.55
      Log Koc:  1.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+011  hours   (5.935E+009 days)
    Half-Life from Model Lake : 1.554E+012  hours   (6.475E+010 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       1.17e-007       31.6         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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