ChemSpider 2D Image | MX7175000 | C6H6OS

MX7175000

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

More details:



Featured data source



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

211-307-6 [EINECS]
4-Hydroxybenzenethiol
4-Hydroxythiophenol
4-Mercaptophenol
4-Sulfanylbenzolol
4-Sulfanylphenol [ACD/IUPAC Name]
4-Sulfanylphenol [German] [ACD/IUPAC Name]
4-Sulfanylphénol [French] [ACD/IUPAC Name]
637-89-8 [RN]
MX7175000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      white solid or colourless liquid with a foul smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Air sensitive. Incompatible with oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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
      AIR SENSITIVE, IRRITANT-HARMFUL, STENCH Matrix Scientific 012524
      Corrosive/Harmful/Stench/Air Sensitive/Store under Argon/Keep Cold SynQuest 6661-1-X6, 69380
      Danger Alfa Aesar L04429
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L04429
      GHS07 Biosynth W-104875
      Gloves, safety glasses, good ventilation. Do not work with this material inthe open laboratory. Oxford University Chemical Safety Data (No longer updated) More details
      H314-H302 Alfa Aesar L04429
      H315; H319; H335 Biosynth W-104875
      HARMFUL / IRRITANT Alfa Aesar L04429
      P261; P305+P351+P338 Biosynth W-104875
      P280-P305+P351+P338-P309-P310 Alfa Aesar L04429
      Warning Biosynth W-104875
  • 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

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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