ChemSpider 2D Image | 4-Propoxybenzenesulfonyl chloride | C9H11ClO3S

4-Propoxybenzenesulfonyl chloride

  • Molecular FormulaC9H11ClO3S
  • Average mass234.700 Da
  • Monoisotopic mass234.011749 Da
  • ChemSpider ID10632502

More details:

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

4-propoxybenzene-1-sulfonyl chloride
4-Propoxybenzenesulfonyl chloride [ACD/IUPAC Name]
4-Propoxybenzolsulfonylchlorid [German] [ACD/IUPAC Name]
Benzenesulfonyl chloride, 4-propoxy- [ACD/Index Name]
Chlorure de 4-propoxybenzènesulfonyle [French] [ACD/IUPAC Name]
MFCD09809340 [MDL number]
[58076-32-7] [RN]
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;Climbazole
4-n-propoxy-1-benzenesulfonyl chloride
4-propoxy-Benzenesulfonyl chloride
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 340.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 159.9±20.4 °C
    Index of Refraction: 1.524
    Molar Refractivity: 56.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.19
    ACD/KOC (pH 5.5): 1317.31
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.19
    ACD/KOC (pH 7.4): 1317.31
    Polar Surface Area: 52 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 183.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  10.92
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1388 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 :   9.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -4.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.8726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3413
   Biowin6 (MITI Non-Linear Model):   0.1725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6048
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0416 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.9
      Log Koc:  2.556 

 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 = 2.383 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        984  hours   (41 days)
    Half-Life from Model Lake : 1.086E+004  hours   (452.6 days)

 Removal In Wastewater Treatment:
    Total removal:              30.09  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.543           17.1         1000       
   Water     16.5            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.9             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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