ChemSpider 2D Image | 1-Methylsulfanyl-4-phenyl-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indacen-5-one | C17H14N4OS2

1-Methylsulfanyl-4-phenyl-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indacen-5-one

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID564059

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

1-(Methylsulfanyl)-4-phenyl-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]
1-(Methylsulfanyl)-4-phenyl-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]
1-(Méthylsulfanyl)-4-phényl-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]
1-Methylsulfanyl-4-phenyl-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indacen-5-one
6H-Cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one, 7,8-dihydro-1-(methylthio)-4-phenyl- [ACD/Index Name]
1-(methylthio)-4-phenyl-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
3-(methylsulfanyl)-7-phenyl-15-thia-2,4,5,7-tetraazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
331837-93-5 [RN]
AC1LDK0X
AC1Q4H8J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00609442 [DBID]
MLS000032385 [DBID]
SMR000009243 [DBID]
ZINC00866586 [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: 668.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.1±34.3 °C
    Index of Refraction: 1.851
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.52
    ACD/KOC (pH 5.5): 4594.49
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 917.55
    ACD/KOC (pH 7.4): 4594.64
    Polar Surface Area: 105 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 72.2±7.0 dyne/cm
    Molar Volume: 220.1±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-009 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):  0.004976
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -13.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0264
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.4096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2659
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4339
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 19.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  1.17E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6413 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.249E+004
      Log Koc:  4.916 

 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 = 3.771 (BCF = 5897)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.32E+012  hours   (1.383E+011 days)
    Half-Life from Model Lake : 3.622E+013  hours   (1.509E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       5.27e-007       4.16         1000       
   Water     2.92            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

    Click to predict properties on the Chemicalize site


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