Found 152 results

Search term: MF = 'C_{23}H_{18}N_{2}O_{5}S_{2}'
ChemSpider 2D Image | 3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methyl-2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one | C23H18N2O5S2

3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methyl-2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC23H18N2O5S2
  • Average mass466.529 Da
  • Monoisotopic mass466.065704 Da
  • ChemSpider ID1037114

More details:

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

3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methyl-2-furyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methyl-2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-Allyl-2-{[2-(1,3-benzodioxol-5-yl)-2-oxoéthyl]sulfanyl}-5-(5-méthyl-2-furyl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]thio]-5-(5-methyl-2-furanyl)-3-(2-propen-1-yl)- [ACD/Index Name]
112632-96-9 [RN]
2-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethylthio)-5-(5-methyl(2-furyl))-3-prop-2-enyl-3-hydrothiopheno[2,3-d]pyrimidin-4-one
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-5-(5-methylfuran-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
2-{[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methylfuran-2-yl)-3-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-4(3H)-one
2-{[2-(2H-1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl}-5-(5-methylfuran-2-yl)-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
379236-62-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40756927 [DBID]
ZINC01016342 [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: 643.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.7±34.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 123.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.98
    ACD/KOC (pH 5.5): 1454.55
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.98
    ACD/KOC (pH 7.4): 1454.55
    Polar Surface Area: 135 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 316.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  7.435
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -14.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1024
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2087
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7835
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  2.6E+004 
   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 = 507.0793 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.187 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.660000 E-17 cm3/molecule-sec
      Half-Life =     0.132 Days (at 7E11 mol/cm3)
      Half-Life =      3.176 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  4563
      Log Koc:  3.659 

 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 = 1.281 (BCF = 19.1)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+013  hours   (6.148E+011 days)
    Half-Life from Model Lake :  1.61E+014  hours   (6.707E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       4.61e-005       0.437        1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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