ChemSpider 2D Image | 2-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-3-(2-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C24H20N2O4S2

2-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-3-(2-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC24H20N2O4S2
  • Average mass464.557 Da
  • Monoisotopic mass464.086456 Da
  • ChemSpider ID1090102

More details:

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

2-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-3-(2-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylmethyl)sulfanyl]-3-(2-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-[(1,3-Benzodioxol-5-ylméthyl)sulfanyl]-3-(2-méthoxyphényl)-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 2-[(1,3-benzodioxol-5-ylmethyl)thio]-3,5,6,7-tetrahydro-3-(2-methoxyphenyl)- [ACD/Index Name]
2-[(1,3-benzodioxol-5-ylmethyl)thio]-3-(2-methoxyphenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-1-one
375828-69-6 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 678.5±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: 364.1±34.3 °C
    Index of Refraction: 1.749
    Molar Refractivity: 125.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2365.59
    ACD/KOC (pH 5.5): 9050.27
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2365.61
    ACD/KOC (pH 7.4): 9050.32
    Polar Surface Area: 114 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 61.1±7.0 dyne/cm
    Molar Volume: 307.9±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.02717
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2831
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   3.3035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3158
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2078
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 17.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  2.39E+005 
   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 = 313.7703 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.544 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 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    :  3122
      Log Koc:  3.494 

 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 = 3.490 (BCF = 3089)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+011  hours   (7.598E+009 days)
    Half-Life from Model Lake : 1.989E+012  hours   (8.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00268         0.636        1000       
   Water     4.68            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  35.7            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement