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Search term: MF = 'C_{9}H_{8}OS'
ChemSpider 2D Image | 5-Methoxy-1-benzothiophene | C9H8OS

5-Methoxy-1-benzothiophene

  • Molecular FormulaC9H8OS
  • Average mass164.224 Da
  • Monoisotopic mass164.029587 Da
  • ChemSpider ID2866902

More details:

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

1-Benzothiophen-5-yl methyl ether
20532-30-3 [RN]
5-Methoxy-1-benzothiophen [German] [ACD/IUPAC Name]
5-Methoxy-1-benzothiophene [ACD/IUPAC Name]
5-Méthoxy-1-benzothiophène [French] [ACD/IUPAC Name]
5-methoxybenzo[b]thiophene
Benzo[b]thiophene, 5-methoxy- [ACD/Index Name]
[20532-30-3] [RN]
1-benzothien-5-yl methyl ether
5-(methyloxy)-1-benzothiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 268.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 116.4±19.8 °C
    Index of Refraction: 1.637
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.78
    ACD/KOC (pH 5.5): 1249.44
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.78
    ACD/KOC (pH 7.4): 1249.44
    Polar Surface Area: 37 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 137.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00322  (Modified Grain method)
    Subcooled liquid VP: 0.00714 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):  156.3
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4603
   Biowin6 (MITI Non-Linear Model):   0.4323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  0.952 Pa (0.00714 mm Hg)
  Log Koa (Koawin est  ): 6.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  4.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  3.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.1
      Log Koc:  2.851 

 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 = 1.664 (BCF = 46.13)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       45.7  hours   (1.904 days)
    Half-Life from Model Lake :        606  hours   (25.25 days)

 Removal In Wastewater Treatment:
    Total removal:               7.18  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.17  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           1.28         1000       
   Water     24.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.469           3.24e+003    0          
     Persistence Time: 449 hr

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