ChemSpider 2D Image | [1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one, 5,6,7,8-tetrahydro-2-(methylthio)- | C10H12N4OS

[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one, 5,6,7,8-tetrahydro-2-(methylthio)-

  • Molecular FormulaC10H12N4OS
  • Average mass236.294 Da
  • Monoisotopic mass236.073181 Da
  • ChemSpider ID1435719

More details:

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

[1,2,4]Triazolo[5,1-b]quinazolin-9(1H)-one, 5,6,7,8-tetrahydro-2-(methylthio)- [ACD/Index Name]
[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one, 5,6,7,8-tetrahydro-2-(methylthio)-
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-9(1H)-on [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(1H)-one [ACD/IUPAC Name]
2-(Méthylsulfanyl)-5,6,7,8-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(1H)-one [French] [ACD/IUPAC Name]
124005-47-6 [RN]
2-(methylsulfanyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one
2-(methylthio)-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one
2-methylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
2-Methylsulfanyl-5,6,7,8-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11215955 [DBID]
MLS000552055 [DBID]
SMR000145780 [DBID]
ZINC02215810 [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: 378.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.6±23.2 °C
    Index of Refraction: 1.819
    Molar Refractivity: 62.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.76
    ACD/KOC (pH 5.5): 89.26
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.85
    ACD/KOC (pH 7.4): 91.38
    Polar Surface Area: 82 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 70.6±7.0 dyne/cm
    Molar Volume: 143.9±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  688.4
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0556e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.013E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.4142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  1.14E-005 Pa (8.54E-008 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9845 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3090
      Log Koc:  3.490 

 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 = 0.753 (BCF = 5.661)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.719E+011  hours   (1.55E+010 days)
    Half-Life from Model Lake : 4.057E+012  hours   (1.69E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       3.61e-007       1.52         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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