ChemSpider 2D Image | 4-Mercaptophenol | C6H6OS

4-Mercaptophenol

  • Molecular FormulaC6H6OS
  • Average mass126.176 Da
  • Monoisotopic mass126.013931 Da
  • ChemSpider ID209796

More details:

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

211-307-6 [EINECS]
4-Mercaptophenol [ACD/IUPAC Name]
4-Sulfanylphenol [ACD/IUPAC Name]
4-Sulfanylphenol [German] [ACD/IUPAC Name]
4-Sulfanylphénol [French] [ACD/IUPAC Name]
637-89-8 [RN]
L6V DYJ DUS [WLN]
Phenol, 4-mercapto- [ACD/Index Name]
SHR DQ [WLN]
[637-89-8] [RN]
More...

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

2039306 [Beilstein] [DBID]
275395_ALDRICH [DBID]
559938_ALDRICH [DBID]
63764_FLUKA [DBID]
AI3-32249 [DBID]
BRN 2039306 [DBID]
MFCD00004850 [DBID] [MDL number]
NSC 46192 [DBID]
NSC46192 [DBID]
USAF B-57 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white solid or colourless liquid with a foul smell OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Air sensitive. Incompatible with oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-MUS LD50 100 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      22-34 Alfa Aesar L04429
      26-36/37/39-45 Alfa Aesar L04429
      8 Alfa Aesar L04429
      Danger Alfa Aesar L04429
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L04429
      Gloves, safety glasses, good ventilation. Do not work with this material inthe open laboratory. OU Chemical Safety Data (No longer updated) More details
      H314-H302 Alfa Aesar L04429
      HARMFUL / IRRITANT Alfa Aesar L04429
      P280-P305+P351+P338-P309-P310 Alfa Aesar L04429
  • Gas Chromatography

    • Retention Index (Kovats):

      1220 (estimated with error: 89) NIST Spectra mainlib_353059, replib_107928, replib_238765

    • Retention Index (Linear):

      1319.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 637898; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 256.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 108.7±22.6 °C
Index of Refraction: 1.642
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 11.83
ACD/KOC (pH 5.5): 196.12
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 17.59
Polar Surface Area: 59 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 100.5±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0182  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  4733
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7320.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-008  atm-m3/mole
   Group Method:   4.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.8934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9767  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4339
   Biowin6 (MITI Non-Linear Model):   0.4631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (Koawin est  ): 7.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  1.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  0.00143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1204 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 0.998 (BCF = 9.956)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.585E+004  hours   (660.3 days)
    Half-Life from Model Lake :  1.73E+005  hours   (7208 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.48            14.2         1000       
   Water     23.9            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 585 hr

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