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Search term: MF = 'C_{22}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | MFCD02328870 | C22H20N2O4S2

MFCD02328870

  • Molecular FormulaC22H20N2O4S2
  • Average mass440.535 Da
  • Monoisotopic mass440.086456 Da
  • ChemSpider ID851415

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[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]thio]-5,6,7,8-tetrahydro-3-(2-propen-1-yl)- [ACD/Index Name]
3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoéthyl]sulfanyl}-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
MFCD02328870
2-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethylthio)-3-prop-2-enyl-3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-one
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-3-(prop-2-en-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
315676-55-2 [RN]
3-Allyl-2-(2-benzo[1,3]dioxol-5-yl-2-oxo-ethylsulfanyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335167 [DBID]
EU-0042460 [DBID]
ZINC00628150 [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: 678.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.3±34.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 464.29
    ACD/KOC (pH 5.5): 2821.58
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 464.29
    ACD/KOC (pH 7.4): 2821.58
    Polar Surface Area: 122 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 295.1±7.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.48E-011 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):  1.361
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.646 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.005E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1694
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9819  (months      )
   Biowin4 (Primary Survey Model) :   3.2388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2674
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6310
 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):  7.31E-009 Pa (5.48E-011 mm Hg)
  Log Koa (Koawin est  ): 18.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  411 
       Octanol/air (Koa) model:  1.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.0210 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.056 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.385000 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.308 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  938.4
      Log Koc:  2.972 

 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 = 2.094 (BCF = 124.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.229E+013  hours   (2.179E+012 days)
    Half-Life from Model Lake : 5.705E+014  hours   (2.377E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       3.27e-006       0.652        1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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