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ChemSpider 2D Image | 3-Hydroxyphenyl methanesulfonate | C7H8O4S

3-Hydroxyphenyl methanesulfonate

  • Molecular FormulaC7H8O4S
  • Average mass188.201 Da
  • Monoisotopic mass188.014328 Da
  • ChemSpider ID1369530

More details:






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

1,3-Benzenediol, monomethanesulfonate [ACD/Index Name]
3-Hydroxyphenyl methanesulfonate [ACD/IUPAC Name]
3-Hydroxyphenyl-methansulfonat [German] [ACD/IUPAC Name]
Méthanesulfonate de 3-hydroxyphényle [French] [ACD/IUPAC Name]
(3-hydroxyphenyl) methanesulfonate
3-(methanesulfonyloxy)phenol
59722-32-6 [RN]
AC1LWE59
AGN-PC-0K8MAQ
MCULE-3994256793
More...

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

AN-652/41610207 [DBID]
ZINC02061778 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 370.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 177.6±25.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 43.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 3.23
    ACD/KOC (pH 5.5): 80.58
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.11
    ACD/KOC (pH 7.4): 77.58
    Polar Surface Area: 72 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 132.9±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) =  0.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  326.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.15E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000144 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):  3.457e+004
           log Kow used: 0.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  43149 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.540E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.87  (KowWin est)
      Log Kaw used:  -8.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.068
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7738
       Biowin2 (Non-Linear Model)     :   0.7764
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8397  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2498
       Biowin6 (MITI Non-Linear Model):   0.1280
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4555
     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):  0.0192 Pa (0.000144 mm Hg)
      Log Koa (Koawin est  ): 9.068
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000156 
           Octanol/air (Koa) model:  0.000287 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00561 
           Mackay model           :  0.0123 
           Octanol/air (Koa) model:  0.0225 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.2760 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.641 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  429.7
          Log Koc:  2.633 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.182E+006  hours   (2.159E+005 days)
        Half-Life from Model Lake : 5.653E+007  hours   (2.355E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.00346         1.28         1000       
       Water     35.7            360          1000       
       Soil      64.2            720          1000       
       Sediment  0.07            3.24e+003    0          
         Persistence Time: 594 hr
    
    
    
    
                        

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