ChemSpider 2D Image | 4-Phenoxybenzenesulfonamide | C12H11NO3S

4-Phenoxybenzenesulfonamide

  • Molecular FormulaC12H11NO3S
  • Average mass249.286 Da
  • Monoisotopic mass249.045959 Da
  • ChemSpider ID732624

More details:

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

123045-62-5 [RN]
4-phenoxybenzene-1-sulfonamide
4-Phenoxybenzenesulfonamide [ACD/IUPAC Name]
4-Phénoxybenzènesulfonamide [French] [ACD/IUPAC Name]
4-Phenoxybenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-phenoxy- [ACD/Index Name]
ZSWR DOR [WLN]
[123045-62-5] [RN]
4-?phenoxy-Benzenesulfonamide
FS-2123

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

MFCD00623227 [DBID]
ZINC00366440 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27486

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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±29.3 °C
Index of Refraction: 1.611
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.63
ACD/KOC (pH 5.5): 458.17
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.56
ACD/KOC (pH 7.4): 457.30
Polar Surface Area: 78 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 189.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  202.1
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.576E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8889
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0939
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.0138 

 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): 0.108 (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 = 1.168 (BCF = 14.74)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+005  hours   (4173 days)
    Half-Life from Model Lake : 1.093E+006  hours   (4.553E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0787          43           1000       
   Water     17.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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