ChemSpider 2D Image | 3-Ethoxy-4-fluoro-N-(2-furylmethyl)benzenesulfonamide | C13H14FNO4S

3-Ethoxy-4-fluoro-N-(2-furylmethyl)benzenesulfonamide

  • Molecular FormulaC13H14FNO4S
  • Average mass299.318 Da
  • Monoisotopic mass299.062744 Da
  • ChemSpider ID814003

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

3-Ethoxy-4-fluor-N-(2-furylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Ethoxy-4-fluoro-N-(2-furylmethyl)benzenesulfonamide [ACD/IUPAC Name]
3-Éthoxy-4-fluoro-N-(2-furylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-ethoxy-4-fluoro-N-(2-furanylmethyl)- [ACD/Index Name]
3-ethoxy-4-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
3-ethoxy-4-fluoro-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
713500-94-8 [RN]
AC1LINBC
AGN-PC-0JY8YU
AKOS001438319
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00527879 [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: 441.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.7±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 72.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.08
    ACD/KOC (pH 5.5): 597.45
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.95
    ACD/KOC (pH 7.4): 595.98
    Polar Surface Area: 77 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 228.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-007  (Modified Grain method)
    Subcooled liquid VP: 9E-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):  62.97
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -6.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0730
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0727  (months      )
   Biowin4 (Primary Survey Model) :   3.5065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3806
 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):  0.0012 Pa (9E-006 mm Hg)
  Log Koa (Koawin est  ): 9.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.00043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0828 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.0332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0478 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+004
      Log Koc:  4.021 

 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 = 1.368 (BCF = 23.35)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+005  hours   (6170 days)
    Half-Life from Model Lake : 1.616E+006  hours   (6.732E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0261          2.19         1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.186           1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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