ChemSpider 2D Image | Ethyl 5-ethyl-2-{[(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-3-thiophenecarboxylate | C19H21N3O4S

Ethyl 5-ethyl-2-{[(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC19H21N3O4S
  • Average mass387.453 Da
  • Monoisotopic mass387.125275 Da
  • ChemSpider ID2396585

More details:

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

3-Thiophenecarboxylic acid, 5-ethyl-2-[[2-(1,2,3,4-tetrahydro-3-oxo-2-quinoxalinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
5-Éthyl-2-{[2-(3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-ethyl-2-{[(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 5-ethyl-2-{[(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}thiophene-3-carboxylate
Ethyl-5-ethyl-2-{[(3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
1008941-84-1 [RN]
5-Ethyl-2-[2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
ethyl 5-ethyl-2-(2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamido)thiophene-3-carboxylate
ethyl 5-ethyl-2-[[2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]thiophene-3-carboxylate
ethyl 5-ethyl-2-[2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))acetylamino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02916916 [DBID]
TimTec1_008364 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 677.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.3±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.83
    ACD/KOC (pH 5.5): 1424.09
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.37
    ACD/KOC (pH 7.4): 1428.34
    Polar Surface Area: 125 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 300.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.29E-012 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):  32.9
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9785
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1649  (months      )
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0963
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0723
 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):  8.39E-010 Pa (6.29E-012 mm Hg)
  Log Koa (Koawin est  ): 17.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  3.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3826 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 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    :  5121
      Log Koc:  3.709 

 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 = 1.145 (BCF = 13.97)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+013  hours   (1.26E+012 days)
    Half-Life from Model Lake :   3.3E+014  hours   (1.375E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.4e-005        3.08         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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