ChemSpider 2D Image | 2-[(3-Methyl-2-quinoxalinyl)sulfanyl]-1-(1-pyrrolidinyl)ethanone | C15H17N3OS

2-[(3-Methyl-2-quinoxalinyl)sulfanyl]-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC15H17N3OS
  • Average mass287.380 Da
  • Monoisotopic mass287.109222 Da
  • ChemSpider ID3438610

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

2-[(3-Methyl-2-chinoxalinyl)sulfanyl]-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-[(3-Methyl-2-quinoxalinyl)sulfanyl]-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-[(3-Méthyl-2-quinoxalinyl)sulfanyl]-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-[(3-methylquinoxalin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
Ethanone, 2-[(3-methyl-2-quinoxalinyl)thio]-1-(1-pyrrolidinyl)- [ACD/Index Name]
2-(3-methylquinoxalin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
2-(3-Methyl-quinoxalin-2-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
2-(3-methylquinoxalin-2-ylthio)-1-pyrrolidinylethan-1-one
2-[(3-methylquinoxalin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
2-methyl-3-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]quinoxaline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_005336 [DBID]
ZINC04303489 [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: 472.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 82.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.57
    ACD/KOC (pH 5.5): 510.16
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.57
    ACD/KOC (pH 7.4): 510.16
    Polar Surface Area: 71 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 222.7±5.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.59E-007 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):  140.8
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1762.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.599E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8756
   Biowin2 (Non-Linear Model)     :   0.8999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1865
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9393
 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):  8.79E-005 Pa (6.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  6.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5570 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5974
      Log Koc:  3.776 

 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 = 1.116 (BCF = 13.05)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.889E+009  hours   (2.037E+008 days)
    Half-Life from Model Lake : 5.334E+010  hours   (2.222E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       4.67e-006       7.22         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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