ChemSpider 2D Image | 2,5-Difluorobenzenesulfonamide | C6H5F2NO2S

2,5-Difluorobenzenesulfonamide

  • Molecular FormulaC6H5F2NO2S
  • Average mass193.171 Da
  • Monoisotopic mass193.000900 Da
  • ChemSpider ID130327

More details:

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

120022-63-1 [RN]
2,5-Difluorbenzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Difluorobenzene-1-sulfonamide
2,5-Difluorobenzenesulfonamide [ACD/IUPAC Name]
2,5-Difluorobenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-difluoro- [ACD/Index Name]
ZSWR BF EF [WLN]
2 5-difluorobenzenesulfonamide
2,5 - Difluorobenzenesulphonamide
2,5-Bis(fluoranyl)benzenesulfonamide [Beilstein]
More...

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

MFCD00798115 [DBID]
553875_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02569635 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H31556
      36/37/38 Alfa Aesar H31556
      H315-H319-H335 Alfa Aesar H31556
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H31556
      Warning Alfa Aesar H31556
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H31556

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

Density: 1.5±0.1 g/cm3
Boiling Point: 320.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.4±30.7 °C
Index of Refraction: 1.534
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.48
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 62.97
Polar Surface Area: 69 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 126.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00422 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):  1.04e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9092.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -4.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9644
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9584  (months      )
   Biowin4 (Primary Survey Model) :   3.5960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1969
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.563 Pa (0.00422 mm Hg)
  Log Koa (Koawin est  ): 5.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-006 
       Octanol/air (Koa) model:  6.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  4.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1763 E-12 cm3/molecule-sec
      Half-Life =    60.685 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.1
      Log Koc:  2.600 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1417  hours   (59.03 days)
    Half-Life from Model Lake : 1.557E+004  hours   (648.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            1.46e+003    1000       
   Water     49.8            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 866 hr

Click to predict properties on the Chemicalize site


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