ChemSpider 2D Image | 7-Methylbenzothiophene | C9H8S

7-Methylbenzothiophene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID4933943

More details:

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

14315-15-2 [RN]
7-Methyl-1-benzothiophen [German] [ACD/IUPAC Name]
7-Methyl-1-benzothiophene [ACD/IUPAC Name]
7-Méthyl-1-benzothiophène [French] [ACD/IUPAC Name]
7-Methylbenzo[b]thiophene
7-methyl-benzothiophene
7-Methylbenzothiophene
Benzo[b]thiophene, 7-methyl- [ACD/Index Name]
7 - Methyl - 1 - benzothiophene
7-Methyl-benzo[b]thiophene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 243.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±3.0 kJ/mol
    Flash Point: 72.4±4.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 498.75
    ACD/KOC (pH 5.5): 2969.95
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 498.75
    ACD/KOC (pH 7.4): 2969.95
    Polar Surface Area: 28 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 129.3±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) =  3.54
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Andersson,JT & Schrader,W (1999)
    Log Kow (Exper. database match) =  3.85
       Exper. Ref:  Andersson,JT & Schrader,W (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00956  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  39.81
       log Kow used: 3.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.683E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (exp database)
  Log Kaw used:  -1.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.8147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7968  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3537
   Biowin6 (MITI Non-Linear Model):   0.3004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4730
     BioHC Half-Life (days)     :  29.7173

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 5.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  1.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  1.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.4539 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.264 (BCF = 183.9)
       log Kow used: 3.85 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.505  hours
    Half-Life from Model Lake :      140.3  hours   (5.847 days)

 Removal In Wastewater Treatment:
    Total removal:              32.26  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.24  percent
    Total to Air:                9.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           3.27         1000       
   Water     18.1            360          1000       
   Soil      79.7            720          1000       
   Sediment  1.67            3.24e+003    0          
     Persistence Time: 425 hr

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