ChemSpider 2D Image | 4-Methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one | C14H16N4OS2

4-Methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID572149

More details:

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

4-Methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-on [German] [ACD/IUPAC Name]
4-Methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one [ACD/IUPAC Name]
4-Méthyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thiéno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one [French] [ACD/IUPAC Name]
6H-Cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one, 7,8-dihydro-4-methyl-1-(propylthio)- [ACD/Index Name]
351007-95-9 [RN]
4-methyl-1-(propylthio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
4-Methyl-1-propylsulfanyl-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indacen-5-one

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

MLS000071346 [DBID]
SMR000039087 [DBID]
ZINC02254722 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 604.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.4±34.3 °C
    Index of Refraction: 1.822
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 386.50
    ACD/KOC (pH 5.5): 2474.47
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 386.52
    ACD/KOC (pH 7.4): 2474.60
    Polar Surface Area: 105 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 68.1±7.0 dyne/cm
    Molar Volume: 199.5±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-008 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):  0.03064
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.646E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -13.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2025
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 18.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  3.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9985 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9039
      Log Koc:  3.956 

 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 = 3.243 (BCF = 1748)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.498E+011  hours   (1.874E+010 days)
    Half-Life from Model Lake : 4.907E+012  hours   (2.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       3.97e-007       4.35         1000       
   Water     7.53            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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