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Search term: LBULFICUNDOGFX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-Benzyl-N-ethyl-4-fluorobenzenesulfonamide | C15H16FNO2S

N-Benzyl-N-ethyl-4-fluorobenzenesulfonamide

  • Molecular FormulaC15H16FNO2S
  • Average mass293.356 Da
  • Monoisotopic mass293.088562 Da
  • ChemSpider ID582204

More details:

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

Benzenesulfonamide, N-ethyl-4-fluoro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-benzyl-N-ethyl-4-fluorobenzene-1-sulfonamide
N-Benzyl-N-ethyl-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-N-ethyl-4-fluoro-benzenesulfonamide
N-Benzyl-N-éthyl-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
346692-02-2 [RN]
AC1LDLCM
AGN-PC-0JUOME
CHEMBL1610901
More...

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

AK-968/11164365 [DBID]
BAS 00501465 [DBID]
ZINC00029462 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.7±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.88
    ACD/KOC (pH 5.5): 1684.68
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.88
    ACD/KOC (pH 7.4): 1684.68
    Polar Surface Area: 46 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 236.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  15.29
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0740
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.4428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0751
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1345
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 8.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  6.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.00528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9069 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.512E+004
      Log Koc:  4.546 

 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 = 1.954 (BCF = 89.94)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3934  hours   (163.9 days)
    Half-Life from Model Lake : 4.306E+004  hours   (1794 days)

 Removal In Wastewater Treatment:
    Total removal:              11.96  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           11.2         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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