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Search term: 13656-57-0 (Found by approved synonym)
ChemSpider 2D Image | 5-Chloro-2,4-difluorobenzenesulfonyl chloride | C6H2Cl2F2O2S

5-Chloro-2,4-difluorobenzenesulfonyl chloride

  • Molecular FormulaC6H2Cl2F2O2S
  • Average mass247.047 Da
  • Monoisotopic mass245.912064 Da
  • ChemSpider ID2053943

More details:

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

13656-57-0 [RN]
5-Chlor-2,4-difluorbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
5-Chloro-2,4-difluorobenzenesulfonyl chloride [ACD/IUPAC Name]
Benzenesulfonyl chloride, 5-chloro-2,4-difluoro- [ACD/Index Name]
Chlorure de 5-chloro-2,4-difluorobenzènesulfonyle [French] [ACD/IUPAC Name]
WSGR CG DF FF [WLN]
5-Chloro-2,4-difluorobenzene-1-sulfonyl chloride
5-Chloro-2,4-difluorophenylsulfonyl chloride
BR-44494
Chloro(5-chloro-2,4-difluorophenyl)sulfone
More...

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

MFCD01940426 [DBID] [MDL number]
CCRIS 4693 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 289.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 128.6±27.3 °C
Index of Refraction: 1.533
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.32
ACD/KOC (pH 5.5): 1060.47
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.32
ACD/KOC (pH 7.4): 1060.47
Polar Surface Area: 43 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 146.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000819  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  9.677
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5645.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.751E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1725
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0345
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 7.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  6.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  0.000531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1910 E-12 cm3/molecule-sec
      Half-Life =    56.007 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  658.1
      Log Koc:  2.818 

 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 = 2.370 (BCF = 234.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.7  hours   (4.404 days)
    Half-Life from Model Lake :       1285  hours   (53.54 days)

 Removal In Wastewater Treatment:
    Total removal:              29.90  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.24  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.705           1.34e+003    1000       
   Water     6.31            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  2.63            3.89e+004    0          
     Persistence Time: 4.53e+003 hr

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