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ChemSpider 2D Image | 2-Fluoro-N-(2-furylmethyl)benzenesulfonamide | C11H10FNO3S

2-Fluoro-N-(2-furylmethyl)benzenesulfonamide

  • Molecular FormulaC11H10FNO3S
  • Average mass255.265 Da
  • Monoisotopic mass255.036545 Da
  • ChemSpider ID608047

More details:

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

2-Fluor-N-(2-furylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2-Fluoro-N-(2-furylmethyl)benzenesulfonamide [ACD/IUPAC Name]
2-Fluoro-N-(2-furylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-fluoro-N-(2-furanylmethyl)- [ACD/Index Name]
[(2-fluorophenyl)sulfonyl](2-furylmethyl)amine
2-Fluoro-N-(furan-2-ylmethyl)benzene-1-sulfonamide
2-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
2-fluoro-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
554438-90-3 [RN]
MFCD03786825

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

ZINC00074622 [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: 390.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.2±30.7 °C
Index of Refraction: 1.565
Molar Refractivity: 61.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.60
ACD/KOC (pH 5.5): 334.45
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.52
ACD/KOC (pH 7.4): 333.27
Polar Surface Area: 68 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 187.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-006  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  346.1
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1840
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2281  (months      )
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0281
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.00848 Pa (6.36E-005 mm Hg)
  Log Koa (Koawin est  ): 7.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  8.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.000709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8448 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7999
      Log Koc:  3.903 

 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 = 0.928 (BCF = 8.469)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+004  hours   (447 days)
    Half-Life from Model Lake : 1.172E+005  hours   (4882 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0883          2.34         1000       
   Water     27.1            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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