ChemSpider 2D Image | N-(1-Ethyl-1H-benzimidazol-5-yl)-3-fluoro-4-methoxybenzenesulfonamide | C16H16FN3O3S

N-(1-Ethyl-1H-benzimidazol-5-yl)-3-fluoro-4-methoxybenzenesulfonamide

  • Molecular FormulaC16H16FN3O3S
  • Average mass349.380 Da
  • Monoisotopic mass349.089630 Da
  • ChemSpider ID6005606

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

Benzenesulfonamide, N-(1-ethyl-1H-benzimidazol-5-yl)-3-fluoro-4-methoxy- [ACD/Index Name]
N-(1-Ethyl-1H-benzimidazol-5-yl)-3-fluor-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-(1-Ethyl-1H-benzimidazol-5-yl)-3-fluoro-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(1-Éthyl-1H-benzimidazol-5-yl)-3-fluoro-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
879476-97-8 [RN]
AC1OQZ8N
AGN-PC-0M2R4N
AKOS003396520
MCULE-7324335245
MFCD07641100
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/43378942 [DBID]
ZINC05451700 [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: 543.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 89.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 40.27
    ACD/KOC (pH 5.5): 451.30
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 37.97
    ACD/KOC (pH 7.4): 425.42
    Polar Surface Area: 82 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 252.8±7.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  11.71
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0969
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9620  (months      )
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2129
 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):  7.77E-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 12.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  0.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4827 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.58E+004
      Log Koc:  4.199 

 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 = 1.759 (BCF = 57.4)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+007  hours   (1.471E+006 days)
    Half-Life from Model Lake : 3.851E+008  hours   (1.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0175          1.26         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.493           1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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