ChemSpider 2D Image | 2-(Methylthio)phenol | C7H8OS

2-(Methylthio)phenol

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID55201

More details:






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

(2-Hydroxy)thioanisole
1073-29-6 [RN]
2-(Methylmercapto)phenol
2-(Methylsulfanyl)phenol [ACD/IUPAC Name]
2-(Methylsulfanyl)phenol [German] [ACD/IUPAC Name]
2-(Méthylsulfanyl)phénol [French] [ACD/IUPAC Name]
2-(Methylthio)phenol
214-027-2 [EINECS]
Phenol, 2-(methylthio)- [ACD/Index Name]
QR BS1 [WLN]
More...

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

1859745 [Beilstein] [DBID]
A6JO803536 [DBID]
MFCD00002211 [DBID]
CCRIS 4693 [DBID]
FEMA No. 3210 [DBID]
NSC 75839 [DBID]
NSC75839 [DBID]
UNII:A6JO803536 [DBID]
UNII-A6JO803536 [DBID]
ZINC01701825 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1265 (estimated with error: 89) NIST Spectra mainlib_353099, replib_3745, replib_21170, replib_281108
      1111 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1073296; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1073296; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1175 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 1073296; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
    • Retention Index (Linear):

      1190.6 (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: 1073296; 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: 1.2±0.1 g/cm3
Boiling Point: 206.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 108.0±21.3 °C
Index of Refraction: 1.613
Molar Refractivity: 40.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.22
ACD/KOC (pH 5.5): 360.58
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.83
ACD/KOC (pH 7.4): 355.34
Polar Surface Area: 46 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 117.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00872  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  4978
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7677.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7966
   Biowin2 (Non-Linear Model)     :   0.8729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.3697
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 8.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  4.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6690 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 0.927 (BCF = 8.462)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.201E+004  hours   (917 days)
    Half-Life from Model Lake : 2.402E+005  hours   (1.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.387           11.8         1000       
   Water     24.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0986          3.24e+003    0          
     Persistence Time: 586 hr




                    

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