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Search term: MF = 'C_{21}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | ethyl 2-[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamido]-4,5-dimethylthiophene-3-carboxylate | C21H25N3O4S

ethyl 2-[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamido]-4,5-dimethylthiophene-3-carboxylate

  • Molecular FormulaC21H25N3O4S
  • Average mass415.506 Da
  • Monoisotopic mass415.156586 Da
  • ChemSpider ID2160757

More details:

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

2-{[2-(6,7-Diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétyl]amino}-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
307519-88-6 [RN]
3-Thiophenecarboxylic acid, 4,5-dimethyl-2-[[2-(1,2,3,4-tetrahydro-6,7-dimethyl-3-oxo-2-quinoxalinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
ethyl 2-[2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamido]-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamido]-4,5-dimethylthiophene-3-carboxylate
Ethyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetyl]amino}-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[2-(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
ETHYL 2-([(6,7-DIMETHYL-3-OXO-1,2,3,4-TETRAHYDRO-2-QUINOXALINYL)ACETYL]AMINO)-4,5-DIMETHYL-3-THIOPHENECARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03571551 [DBID]
MLS000551035 [DBID]
SMR000178054 [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: 658.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.2±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 885.68
    ACD/KOC (pH 5.5): 4467.64
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 894.09
    ACD/KOC (pH 7.4): 4510.10
    Polar Surface Area: 125 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 332.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  2.294
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -14.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1291
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8784  (months      )
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2093
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0717
 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):  2.04E-010 Pa (1.53E-012 mm Hg)
  Log Koa (Koawin est  ): 18.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+004 
       Octanol/air (Koa) model:  5.52E+005 
   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 = 191.9056 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  1.198E+004
      Log Koc:  4.078 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+013  hours   (1.288E+012 days)
    Half-Life from Model Lake : 3.373E+014  hours   (1.405E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000227        1.34         1000       
   Water     9.14            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.893           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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