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Search term: QUTZSNOFEQMSJC-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Phenyl-1-thioxo-2,4,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one | C17H14N4OS2

4-Phenyl-1-thioxo-2,4,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one

  • Molecular FormulaC17H14N4OS2
  • Average mass354.449 Da
  • Monoisotopic mass354.060913 Da
  • ChemSpider ID912697

More details:

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

[1]Benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one, 2,4,6,7,8,9-hexahydro-4-phenyl-1-thioxo- [ACD/Index Name]
[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one, 6,7,8,9-tetrahydro-1-mercapto-4-phenyl-
4-Phenyl-1-thioxo-2,4,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-on [German] [ACD/IUPAC Name]
4-Phenyl-1-thioxo-2,4,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one [ACD/IUPAC Name]
4-Phényl-1-thioxo-2,4,6,7,8,9-hexahydro[1]benzothiéno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one [French] [ACD/IUPAC Name]
142465-22-3 [RN]
1-mercapto-4-phenyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
1-Mercapto-4-phenyl-6,7,8,9-tetrahydro-4H-10-thia-2,3,4,10b-tetraaza-cyclopenta[a]fluoren-5-one
1-mercapto-4-phenyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
4-phenyl-1-sulfanyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0710/0033161 [DBID]
BAS 00609377 [DBID]
BIM-0018781.P001 [DBID]
CBMicro_018795 [DBID]
ZINC00756440 [DBID]
ZINC00866585 [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: 551.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.3±32.9 °C
    Index of Refraction: 1.875
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 29.01
    ACD/KOC (pH 5.5): 229.57
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 17.68
    Polar Surface Area: 108 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 72.8±7.0 dyne/cm
    Molar Volume: 215.2±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-014  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.09372
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2365
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1199
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0422
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 15.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  1.94E+003 
   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 = 268.1237 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.722 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3529
      Log Koc:  3.548 

 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 = 3.622 (BCF = 4187)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.748E+008  hours   (3.645E+007 days)
    Half-Life from Model Lake : 9.544E+009  hours   (3.976E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0131          0.957        1000       
   Water     4.66            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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