ChemSpider 2D Image | 1,2,3,3a,4,5-Hexahydro-5-(8-quinolinylsulfonyl)-8-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline | C21H18F3N3O2S

1,2,3,3a,4,5-Hexahydro-5-(8-quinolinylsulfonyl)-8-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline

  • Molecular FormulaC21H18F3N3O2S
  • Average mass433.447 Da
  • Monoisotopic mass433.107178 Da
  • ChemSpider ID3036281

More details:

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

1,2,3,3a,4,5-Hexahydro-5-(8-quinolinylsulfonyl)-8-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
5-(8-Chinolinylsulfonyl)-8-(trifluormethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]chinoxalin [German] [ACD/IUPAC Name]
5-(8-Quinoléinylsulfonyl)-8-(trifluorométhyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline [French] [ACD/IUPAC Name]
5-(8-Quinolinylsulfonyl)-8-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline [ACD/IUPAC Name]
861207-21-8 [RN]
Pyrrolo[1,2-a]quinoxaline, 1,2,3,3a,4,5-hexahydro-5-(8-quinolinylsulfonyl)-8-(trifluoromethyl)- [ACD/Index Name]
8-[8-(trifluoromethyl)-1H,2H,3H,3aH,4H-pyrrolo[1,2-a]quinoxalin-5-ylsulfonyl]quinoline
8-{[8-(trifluoromethyl)-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinoxalin-5-yl]sulfonyl}quinoline
MFCD04124765 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 590.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.1±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 543.46
    ACD/KOC (pH 5.5): 3136.58
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 556.58
    ACD/KOC (pH 7.4): 3212.26
    Polar Surface Area: 62 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 66.0±5.0 dyne/cm
    Molar Volume: 284.1±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-009 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):  0.07522
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -8.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1845
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4735  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6600  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4448
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5382
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8815 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.441E+006
      Log Koc:  6.159 

 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 = 3.268 (BCF = 1854)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.218E+007  hours   (1.757E+006 days)
    Half-Life from Model Lake : 4.601E+008  hours   (1.917E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.00674         5.04         1000       
   Water     2.87            4.32e+003    1000       
   Soil      77.8            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 8.85e+003 hr

    Click to predict properties on the Chemicalize site


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