ChemSpider 2D Image | 3-Phenoxybenzenesulfonyl chloride | C12H9ClO3S

3-Phenoxybenzenesulfonyl chloride

  • Molecular FormulaC12H9ClO3S
  • Average mass268.716 Da
  • Monoisotopic mass267.996094 Da
  • ChemSpider ID2041081

More details:

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

252873-46-4 [RN]
3-Phenoxybenzenesulfonyl chloride [ACD/IUPAC Name]
3-Phenoxybenzolsulfonylchlorid [German] [ACD/IUPAC Name]
Benzenesulfonyl chloride, 3-phenoxy- [ACD/Index Name]
Chlorure de 3-phénoxybenzènesulfonyle [French] [ACD/IUPAC Name]
[(3-phenoxy)benzene]sulfonyl chloride
[(3-Phenoxy)benzene]sulphonyl chloride
[252873-46-4] [RN]
3-(Chlorosulfonyl)diphenyl ether
3-(Chlorosulphonyl)diphenyl ether
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 381.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 184.6±23.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 66.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 535.96
    ACD/KOC (pH 5.5): 3126.93
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 535.96
    ACD/KOC (pH 7.4): 3126.93
    Polar Surface Area: 52 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 196.7±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-005 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):  1.003
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.27 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 :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.00313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.2 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9724 E-12 cm3/molecule-sec
      Half-Life =     1.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2308
      Log Koc:  3.363 

 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 = 3.148 (BCF = 1407)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5000  hours   (208.4 days)
    Half-Life from Model Lake : 5.469E+004  hours   (2279 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           43           1000       
   Water     10.1            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  23.1            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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