ChemSpider 2D Image | 2-[(4-Fluorophenyl)sulfonyl]quinoxaline | C14H9FN2O2S

2-[(4-Fluorophenyl)sulfonyl]quinoxaline

  • Molecular FormulaC14H9FN2O2S
  • Average mass288.297 Da
  • Monoisotopic mass288.036865 Da
  • ChemSpider ID4368147

More details:

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

2-[(4-Fluorophenyl)sulfonyl]quinoxaline [ACD/IUPAC Name]
2-[(4-Fluorophényl)sulfonyl]quinoxaline [French] [ACD/IUPAC Name]
2-[(4-Fluorphenyl)sulfonyl]chinoxalin [German] [ACD/IUPAC Name]
Quinoxaline, 2-[(4-fluorophenyl)sulfonyl]- [ACD/Index Name]
2-(4-fluorobenzenesulfonyl)quinoxaline
338394-59-5 [RN]
4-fluorophenyl 2-quinoxalinyl sulfone
MFCD00232068 [MDL number]

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

ZINC03133369 [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: 484.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 246.9±25.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 73.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.67
    ACD/KOC (pH 5.5): 931.21
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.67
    ACD/KOC (pH 7.4): 931.21
    Polar Surface Area: 68 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 202.6±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  322.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -7.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1997
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0542
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 9.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.000853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.0639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9498 E-12 cm3/molecule-sec
      Half-Life =    11.262 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5659
      Log Koc:  3.753 

 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 = 0.787 (BCF = 6.117)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+006  hours   (6.915E+004 days)
    Half-Life from Model Lake : 1.811E+007  hours   (7.544E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00793         270          1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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