ChemSpider 2D Image | Methyl 4-methoxy-1-benzothiophene-2-carboxylate | C11H10O3S

Methyl 4-methoxy-1-benzothiophene-2-carboxylate

  • Molecular FormulaC11H10O3S
  • Average mass222.260 Da
  • Monoisotopic mass222.035065 Da
  • ChemSpider ID14304201

More details:

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

146137-88-4 [RN]
4-Méthoxy-1-benzothiophène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Methoxy-benzo[b]thiophene-2-carboxylic acid methyl ester
Benzo[b]thiophene-2-carboxylic acid, 4-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-methoxy-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
methyl 4-methoxybenzo[b]thiophene-2-carboxylate
Methyl-4-methoxy-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
[146137-88-4] [RN]
4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLICACIDMETHYLESTER
4-Methoxy-benzobthiophene-2-carboxylic acid methyl ester
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: 345.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.4±22.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 235.61
    ACD/KOC (pH 5.5): 1736.27
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.61
    ACD/KOC (pH 7.4): 1736.27
    Polar Surface Area: 64 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 174.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  110.6
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9478
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.5981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6451
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 8.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  4.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.00357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7474 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.2
      Log Koc:  2.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.537 (BCF = 34.44)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8009  hours   (333.7 days)
    Half-Life from Model Lake :  8.75E+004  hours   (3646 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.609           9.97         1000       
   Water     22.8            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.323           3.24e+003    0          
     Persistence Time: 530 hr

    Click to predict properties on the Chemicalize site


    Advertisement