ChemSpider 2D Image | 4-((4-(Allyloxy)phenyl)sulfonyl)phenol | C15H14O4S

4-((4-(Allyloxy)phenyl)sulfonyl)phenol

  • Molecular FormulaC15H14O4S
  • Average mass290.334 Da
  • Monoisotopic mass290.061279 Da
  • ChemSpider ID1548693

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

4-((4-(Allyloxy)phenyl)sulfonyl)phenol
4-[[4-(2-Propen-1-yloxy)phenyl]sulfonyl]phenol
4-{[4-(Allyloxy)phenyl]sulfonyl}phenol [ACD/IUPAC Name]
4-{[4-(Allyloxy)phenyl]sulfonyl}phenol [German] [ACD/IUPAC Name]
4-{[4-(Allyloxy)phényl]sulfonyl}phénol [French] [ACD/IUPAC Name]
97042-18-7 [RN]
Phenol, 4-[[4-(2-propen-1-yloxy)phenyl]sulfonyl]- [ACD/Index Name]
[97042-18-7] [RN]
4-(4-prop-2-enoxyphenyl)sulfonylphenol
4-[[4-(2-Propenyloxy)phenyl]sulfonyl]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_010770 [DBID]
ZINC02472207 [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: 495.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 253.7±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 77.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.10
    ACD/KOC (pH 5.5): 840.25
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 35.54
    ACD/KOC (pH 7.4): 346.89
    Polar Surface Area: 72 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 228.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-007 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):  131.1
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.622 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.8852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1368
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8601 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+004
      Log Koc:  4.056 

 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 = 1.651 (BCF = 44.79)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.939E+008  hours   (2.058E+007 days)
    Half-Life from Model Lake : 5.388E+009  hours   (2.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       8.96e-005       4.66         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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