ChemSpider 2D Image | Methyl (5-methyl-1-benzothiophen-3-yl)acetate | C12H12O2S

Methyl (5-methyl-1-benzothiophen-3-yl)acetate

  • Molecular FormulaC12H12O2S
  • Average mass220.288 Da
  • Monoisotopic mass220.055801 Da
  • ChemSpider ID2102283

More details:

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

(5-Méthyl-1-benzothiophén-3-yl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-acetic acid, 5-methyl-, methyl ester [ACD/Index Name]
Methyl (5-methyl-1-benzothiophen-3-yl)acetate [ACD/IUPAC Name]
methyl 2-(5-methyl-1-benzothiophen-3-yl)acetate
Methyl-(5-methyl-1-benzothiophen-3-yl)acetat [German] [ACD/IUPAC Name]
118743-12-7 [RN]

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

Maybridge3_004329 [DBID]
ZINC00172251 [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: 335.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.7±23.7 °C
Index of Refraction: 1.611
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 618.68
ACD/KOC (pH 5.5): 3465.23
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 618.68
ACD/KOC (pH 7.4): 3465.23
Polar Surface Area: 55 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  27.55
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.777E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9262
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4196
   Biowin6 (MITI Non-Linear Model):   0.3307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0531
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 8.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  3.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8357 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1394
      Log Koc:  3.144 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.091 (BCF = 123.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1050  hours   (43.74 days)
    Half-Life from Model Lake : 1.158E+004  hours   (482.3 days)

 Removal In Wastewater Treatment:
    Total removal:              16.10  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           3.62         1000       
   Water     17.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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