ChemSpider 2D Image | Methyl 2-{[2-(methylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4-yl]sulfanyl}benzoate | C19H14N2O2S3

Methyl 2-{[2-(methylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4-yl]sulfanyl}benzoate

  • Molecular FormulaC19H14N2O2S3
  • Average mass398.522 Da
  • Monoisotopic mass398.021729 Da
  • ChemSpider ID2871190

More details:

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

2-{[2-(Méthylsulfanyl)[1]benzothiéno[3,2-d]pyrimidin-4-yl]sulfanyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(methylthio)[1]benzothieno[3,2-d]pyrimidin-4-yl]thio]-, methyl ester [ACD/Index Name]
Methyl 2-{[2-(methylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4-yl]sulfanyl}benzoate [ACD/IUPAC Name]
Methyl-2-{[2-(methylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4-yl]sulfanyl}benzoat [German] [ACD/IUPAC Name]
478029-96-8 [RN]
methyl 2-{[2-(methylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4-yl]sulfanyl}benzenecarboxylate
methyl 2-{[4-(methylsulfanyl)-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl}benzoate
METHYL-2-((2-(METHYLSULFANYL)(1)BENZOTHIENO(3,2-D)PYRIMIDIN-4-YL)SULFANYL)BENZENECARBOXYLATE
MFCD02571576 [MDL number]

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

Bionet1_004576 [DBID]
ZINC04092641 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 608.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.5±34.3 °C
    Index of Refraction: 1.761
    Molar Refractivity: 112.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11117.52
    ACD/KOC (pH 5.5): 27398.09
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11117.63
    ACD/KOC (pH 7.4): 27398.36
    Polar Surface Area: 131 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 78.4±5.0 dyne/cm
    Molar Volume: 272.2±5.0 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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.28E-009 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):  0.004758
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -9.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7320
   Biowin2 (Non-Linear Model)     :   0.8068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0631
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0854
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 14.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4973 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+005
      Log Koc:  5.106 

 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 = 3.545 (BCF = 3506)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+008  hours   (4.964E+006 days)
    Half-Life from Model Lake :   1.3E+009  hours   (5.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0243          10.5         1000       
   Water     5.58            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  36.4            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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