ChemSpider 2D Image | 5-Methoxy-1-benzothiophene-2-carboxylic acid | C10H8O3S

5-Methoxy-1-benzothiophene-2-carboxylic acid

  • Molecular FormulaC10H8O3S
  • Average mass208.234 Da
  • Monoisotopic mass208.019409 Da
  • ChemSpider ID2277887

More details:

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

23046-02-8 [RN]
5-Methoxy-1-benzothiophen-2-carbonsäure [German] [ACD/IUPAC Name]
5-Methoxy-1-benzothiophene-2-carboxylic acid [ACD/IUPAC Name]
5-Methoxybenzo[b]thiophene-2-carboxylic acid
5-Methoxy-benzo[b]thiophene-2-carboxylic acid
Acide 5-méthoxy-1-benzothiophène-2-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 5-methoxy- [ACD/Index Name]
MFCD07371536 [MDL number]
[23046-02-8] [RN]
5-(methoxy)-1-benzothiophene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS209141 [DBID]
AIDS-209141 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 410.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 201.8±23.2 °C
    Index of Refraction: 1.673
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.22
    ACD/KOC (pH 5.5): 10.53
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 149.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 4.6E-005 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):  119.7
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.874E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9572
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6981
   Biowin6 (MITI Non-Linear Model):   0.6861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8184
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00613 Pa (4.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7993 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.11
      Log Koc:  1.793 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+006  hours   (1.035E+005 days)
    Half-Life from Model Lake : 2.711E+007  hours   (1.129E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.00607         8.34         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.26            3.24e+003    0          
     Persistence Time: 769 hr

    Click to predict properties on the Chemicalize site


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