ChemSpider 2D Image | Methyl 4-{[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate | C21H20N2O3S2

Methyl 4-{[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate

  • Molecular FormulaC21H20N2O3S2
  • Average mass412.525 Da
  • Monoisotopic mass412.091522 Da
  • ChemSpider ID1004577

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

benzoic acid, 4-[[[3,5,6,7-tetrahydro-4-oxo-3-(2-propen-1-yl)-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]thio]methyl]-, methyl ester
Methyl 4-{[(3-allyl-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate
327094-64-4 [RN]
4-(5-Allyl-4-oxo-2,3,4,5-tetrahydro-1H-8-thia-5,7-diaza-cyclopenta[a]inden-6-ylsulfanylmethyl)-benzoic acid methyl ester
methyl 4-(((3-allyl-4-oxo-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)methyl)benzoate
methyl 4-(((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)methyl)benzoate
methyl 4-({[12-oxo-11-(prop-2-en-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl}methyl)benzoate
methyl 4-({[4-oxo-3-(prop-2-en-1-yl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}methyl)benzoate
methyl 4-[(1-oxo-2-prop-2-enyl-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-3-yl)sulfanylmethyl]benzoate
methyl 4-[(4-oxo-3-prop-2-enyl-3,5,6,7-tetrahydrocyclopenta[2,1-d]pyrimidino[4 ,5-b]thiophen-2-ylthio)methyl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0073079 [DBID]
ZINC00950760 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.1±34.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1079.86
    ACD/KOC (pH 5.5): 5162.78
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1079.86
    ACD/KOC (pH 7.4): 5162.78
    Polar Surface Area: 113 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 300.3±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.84E-010 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):  0.04518
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0448
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2238  (months      )
   Biowin4 (Primary Survey Model) :   3.5499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0909
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5867
 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):  7.79E-008 Pa (5.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  9.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8196 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+005
      Log Koc:  5.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.586 (BCF = 3853)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.262E+011  hours   (2.192E+010 days)
    Half-Life from Model Lake :  5.74E+012  hours   (2.392E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       1.72e-005       2.99         1000       
   Water     3.77            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  36.8            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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