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Search term: MF = 'C_{9}H_{8}OS'
ChemSpider 2D Image | 3-methyl-1-benzothiophen-5-ol | C9H8OS

3-methyl-1-benzothiophen-5-ol

  • Molecular FormulaC9H8OS
  • Average mass164.224 Da
  • Monoisotopic mass164.029587 Da
  • ChemSpider ID10508458

More details:

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

3610-07-9 [RN]
3-methyl-1-benzothiophen-5-ol
3-Methyl-1-benzothiophen-5-ol [German] [ACD/IUPAC Name]
3-Methyl-1-benzothiophene-5-ol [ACD/IUPAC Name]
3-Méthyl-1-benzothiophène-5-ol [French] [ACD/IUPAC Name]
Benzo[b]thiophene-5-ol, 3-methyl- [ACD/Index Name]
3-methyl-5-hydroxy-1-benzothiophene
3-METHYL-5-HYDROXYBENZOTHIOPHENE
3-methyl-5-hydroxy-l-benzothiophene
3-Methylbenzo[b]thiophen-5-ol
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 315.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 144.8±22.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.26
    ACD/KOC (pH 5.5): 1473.06
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.14
    ACD/KOC (pH 7.4): 1464.25
    Polar Surface Area: 48 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 127.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000104  (Modified Grain method)
    Subcooled liquid VP: 0.000482 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):  610.7
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1055.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -5.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8398
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.2811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  0.0643 Pa (0.000482 mm Hg)
  Log Koa (Koawin est  ): 8.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-005 
       Octanol/air (Koa) model:  0.00021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3707 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2668
      Log Koc:  3.426 

 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 = 1.653 (BCF = 45.01)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+004  hours   (953.2 days)
    Half-Life from Model Lake : 2.497E+005  hours   (1.04E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.114           1.39         1000       
   Water     23.7            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.443           3.24e+003    0          
     Persistence Time: 499 hr

    Click to predict properties on the Chemicalize site


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