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Search term: MF = 'C_{7}H_{8}FNO_{3}S'
ChemSpider 2D Image | 2-Fluoro-6-methoxybenzenesulfonamide | C7H8FNO3S

2-Fluoro-6-methoxybenzenesulfonamide

  • Molecular FormulaC7H8FNO3S
  • Average mass205.207 Da
  • Monoisotopic mass205.020889 Da
  • ChemSpider ID13322846

More details:

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

2-Fluor-6-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
2-Fluoro-6-methoxybenzenesulfonamide [ACD/IUPAC Name]
2-Fluoro-6-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-fluoro-6-methoxy- [ACD/Index Name]
1208076-67-8 [RN]
2-fluoro-6-methoxybenzene-1-sulfonamide
2-Fluoro-6-methoxy-benzenesulfonamide
MFCD12922657

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

Density: 1.4±0.1 g/cm3
Boiling Point: 348.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.5±30.7 °C
Index of Refraction: 1.535
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 52.15
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 51.86
Polar Surface Area: 78 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 146.6±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000732 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):  1.142e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5233.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.861E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -5.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0282
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.0976 Pa (0.000732 mm Hg)
  Log Koa (Koawin est  ): 6.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  9.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  7.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5885 E-12 cm3/molecule-sec
      Half-Life =     1.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.6
      Log Koc:  2.252 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.882E+004  hours   (1201 days)
    Half-Life from Model Lake : 3.145E+005  hours   (1.311E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.345           39           1000       
   Water     44.9            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 908 hr

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