ChemSpider 2D Image | 2,4-Difluoro-N-[1-(methylsulfonyl)-1,2,3,4-tetrahydro-7-quinolinyl]benzenesulfonamide | C16H16F2N2O4S2

2,4-Difluoro-N-[1-(methylsulfonyl)-1,2,3,4-tetrahydro-7-quinolinyl]benzenesulfonamide

  • Molecular FormulaC16H16F2N2O4S2
  • Average mass402.436 Da
  • Monoisotopic mass402.051941 Da
  • ChemSpider ID5836180

More details:

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

2,4-Difluor-N-[1-(methylsulfonyl)-1,2,3,4-tetrahydro-7-chinolinyl]benzolsulfonamid [German] [ACD/IUPAC Name]
2,4-Difluoro-N-[1-(méthylsulfonyl)-1,2,3,4-tétrahydro-7-quinoléinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2,4-Difluoro-N-[1-(methylsulfonyl)-1,2,3,4-tetrahydro-7-quinolinyl]benzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 2,4-difluoro-N-[1,2,3,4-tetrahydro-1-(methylsulfonyl)-7-quinolinyl]- [ACD/Index Name]
2,4-difluoro-N-(1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
2,4-difluoro-N-(1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-7-yl)benzene-1-sulfonamide
946352-55-2 [RN]

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

ZINC05136872 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 546.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.3±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.50
ACD/KOC (pH 5.5): 695.64
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 19.41
ACD/KOC (pH 7.4): 203.00
Polar Surface Area: 100 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 258.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-011  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  2.042
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0094
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  1.3E-006 Pa (9.72E-009 mm Hg)
  Log Koa (Koawin est  ): 11.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  0.0331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3067 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.205E+004
      Log Koc:  4.343 

 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 = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+006  hours   (5.384E+004 days)
    Half-Life from Model Lake :  1.41E+007  hours   (5.873E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0115          1.2          1000       
   Water     6.74            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  1.28            3.89e+004    0          
     Persistence Time: 4.54e+003 hr

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