ChemSpider 2D Image | Methyl 3-hydroxy-1-benzothiophene-2-carboxylate | C10H8O3S

Methyl 3-hydroxy-1-benzothiophene-2-carboxylate

  • Molecular FormulaC10H8O3S
  • Average mass208.234 Da
  • Monoisotopic mass208.019409 Da
  • ChemSpider ID14303932

More details:

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

13134-76-4 [RN]
3-Hydroxy-1-benzothiophène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-hydroxy-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate
Methyl-3-hydroxy-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
[13134-76-4] [RN]
3-Hydroxy benzothiophene-2-carboxylic acid methyl ester
Benzo[b]thiophene-2-carboxylicacid, 3-hydroxy-, methyl ester
Benzo[b]thiophene-2-carboxylicacid,3-hydroxy-,methyl ester
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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: 1.4±0.1 g/cm3
Boiling Point: 332.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 154.7±22.3 °C
Index of Refraction: 1.675
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: 4.32
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.86
ACD/KOC (pH 5.5): 2214.94
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 161.56
ACD/KOC (pH 7.4): 1075.04
Polar Surface Area: 75 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 149.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-006  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  395.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6719.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.4872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6274
 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):  0.00549 Pa (4.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000546 
       Octanol/air (Koa) model:  0.00684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0193 
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7898 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.4E+006  hours   (1.833E+005 days)
    Half-Life from Model Lake :   4.8E+007  hours   (2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00359         9.24         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 740 hr

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