ChemSpider 2D Image | 2,4-Difluorobenzenesulfonyl chloride | C6H3ClF2O2S

2,4-Difluorobenzenesulfonyl chloride

  • Molecular FormulaC6H3ClF2O2S
  • Average mass212.602 Da
  • Monoisotopic mass211.951035 Da
  • ChemSpider ID2016028

More details:

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

13918-92-8 [RN]
2,4-Difluorbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
2,4-Difluorobenzenesulfonyl chloride [ACD/IUPAC Name]
2,4-Difluorobenzenesulphonyl chloride
Benzenesulfonyl chloride, 2,4-difluoro- [ACD/Index Name]
Chlorure de 2,4-difluorobenzènesulfonyle [French] [ACD/IUPAC Name]
WSGR BF DF [WLN]
(2,4-Difluorophenyl)chlorosulfone
[13918-92-8] [RN]
2, 4-Difluorobenzenesulfonyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042481 [DBID]
548081_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 245.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 102.2±21.8 °C
Index of Refraction: 1.516
Molar Refractivity: 40.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.77
ACD/KOC (pH 5.5): 326.00
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.77
ACD/KOC (pH 7.4): 326.00
Polar Surface Area: 43 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 134.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00448  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  52.68
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23900 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 :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9736
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9155  (months      )
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1391
   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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 6.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  8.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6541 E-12 cm3/molecule-sec
      Half-Life =    16.352 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (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 = 1.873 (BCF = 74.72)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.23  hours   (3.051 days)
    Half-Life from Model Lake :      921.1  hours   (38.38 days)

 Removal In Wastewater Treatment:
    Total removal:              10.44  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.68  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            392          1000       
   Water     14.2            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.819           1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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