ChemSpider 2D Image | 2,6-Diethylbenzenesulfonyl chloride | C10H13ClO2S

2,6-Diethylbenzenesulfonyl chloride

  • Molecular FormulaC10H13ClO2S
  • Average mass232.727 Da
  • Monoisotopic mass232.032471 Da
  • ChemSpider ID10719604

More details:

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

2,6-Diethylbenzenesulfonyl chloride [ACD/IUPAC Name]
2,6-Diethylbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
Benzenesulfonyl chloride, 2,6-diethyl- [ACD/Index Name]
Chlorure de 2,6-diéthylbenzènesulfonyle [French] [ACD/IUPAC Name]
2,6-diethylbenzene-1-sulfonyl chloride
91920-30-8 [RN]
MFCD09737915 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 150.2±24.8 °C
Index of Refraction: 1.527
Molar Refractivity: 58.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 323.09
ACD/KOC (pH 5.5): 2176.61
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 323.09
ACD/KOC (pH 7.4): 2176.61
Polar Surface Area: 43 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 191.7±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  1.525
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.25 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 :   1.88E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7461
   Biowin2 (Non-Linear Model)     :   0.7023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1471
 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):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7765 E-12 cm3/molecule-sec
      Half-Life =     2.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1517
      Log Koc:  3.181 

 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 = 3.164 (BCF = 1459)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.07  hours   (2.044 days)
    Half-Life from Model Lake :      663.2  hours   (27.63 days)

 Removal In Wastewater Treatment:
    Total removal:              78.40  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.54  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            53.7         1000       
   Water     11              900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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