ChemSpider 2D Image | 4-(Phenylsulfonyl)phenol | C12H10O3S

4-(Phenylsulfonyl)phenol

  • Molecular FormulaC12H10O3S
  • Average mass234.271 Da
  • Monoisotopic mass234.035065 Da
  • ChemSpider ID304796

More details:

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

4-(Phenylsulfonyl)phenol [German] [ACD/IUPAC Name]
4-(Phenylsulfonyl)phenol [ACD/IUPAC Name]
4-(Phénylsulfonyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(phenylsulfonyl)- [ACD/Index Name]
4-(benzenesulfonyl)phenol
4-(BENZENESULFONYL)PHENOL|4-(BENZENESULFONYL)PHENOL
7402-69-9 [RN]
MFCD00025037 [MDL number]
Poly(1,4-phenylene ether-sulfone)

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

Enamine_003779 [DBID]
NSC400311 [DBID]
ZINC01593163 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 441.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 220.5±24.0 °C
    Index of Refraction: 1.619
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.74
    ACD/KOC (pH 5.5): 354.52
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 12.33
    ACD/KOC (pH 7.4): 169.81
    Polar Surface Area: 63 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 176.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.69E-006 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):  1675
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  287.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8799
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7599  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  0.0313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6821 E-12 cm3/molecule-sec
      Half-Life =     1.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4702
      Log Koc:  3.672 

 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 = 0.938 (BCF = 8.662)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+007  hours   (1.442E+006 days)
    Half-Life from Model Lake : 3.775E+008  hours   (1.573E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000615        33.4         1000       
   Water     21.5            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 723 hr

    Click to predict properties on the Chemicalize site


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