Found 139 results

Search term: MF = 'C_{13}H_{12}O_{4}S_{2}'
ChemSpider 2D Image | 4-[(4-Hydroxyphenyl)sulfanyl]phenyl methanesulfonate | C13H12O4S2

4-[(4-Hydroxyphenyl)sulfanyl]phenyl methanesulfonate

  • Molecular FormulaC13H12O4S2
  • Average mass296.362 Da
  • Monoisotopic mass296.017700 Da
  • ChemSpider ID5643724

More details:

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

4-[(4-Hydroxyphenyl)sulfanyl]phenyl methanesulfonate [ACD/IUPAC Name]
4-[(4-Hydroxyphenyl)sulfanyl]phenyl-methansulfonat [German] [ACD/IUPAC Name]
Méthanesulfonate de 4-[(4-hydroxyphényl)sulfanyl]phényle [French] [ACD/IUPAC Name]
Phenol, 4-[(4-hydroxyphenyl)thio]-, 1-methanesulfonate [ACD/Index Name]
[4-(4-hydroxyphenyl)sulfanylphenyl] methanesulfonate
4-((4-hydroxyphenyl)thio)phenyl methanesulfonate
791832-65-0 [RN]
AC1OJ45K
AGN-PC-0LYIZS
BROZXGXZEDIBNZ-UHFFFAOYSA-N
More...

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

AO-548/43179540 [DBID]
ZINC04666442 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 529.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 273.9±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.24
    ACD/KOC (pH 5.5): 774.20
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.53
    ACD/KOC (pH 7.4): 767.01
    Polar Surface Area: 97 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 203.3±5.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  96.92
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7223
   Biowin2 (Non-Linear Model)     :   0.4278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0738
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  9.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9511 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 1.738 (BCF = 54.7)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+009  hours   (4.651E+007 days)
    Half-Life from Model Lake : 1.218E+010  hours   (5.074E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       7.32e-005       7.56         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement