ChemSpider 2D Image | [1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 9-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-2-(methylthio)- | C18H21N5OS

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

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID4798598

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(1H)-one, 9-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-2-(methylthio)- [ACD/Index Name]
[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 9-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-2-(methylthio)-
9-[4-(Dimethylamino)phenyl]-2-(methylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
9-[4-(Dimethylamino)phenyl]-2-(methylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
9-[4-(Diméthylamino)phényl]-2-(méthylsulfanyl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
727395-17-7 [RN]
9-(4-Dimethylamino-phenyl)-2-methylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
9-[4-(dimethylamino)phenyl]-2-(methylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-[4-(dimethylamino)phenyl]-2-(methylthio)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-[4-(dimethylamino)phenyl]-2-methylsulfanyl-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11132411 [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: 528.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.3±32.9 °C
    Index of Refraction: 1.725
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 18.80
    ACD/KOC (pH 5.5): 247.58
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.34
    ACD/KOC (pH 7.4): 399.56
    Polar Surface Area: 86 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 253.2±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  17.29
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3673.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3799
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1364  (months      )
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6019
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5781
 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-008 Pa (4.32E-010 mm Hg)
  Log Koa (Koawin est  ): 19.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.1 
       Octanol/air (Koa) model:  5E+006 
   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 = 352.2232 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.864 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.516E+004
      Log Koc:  4.401 

 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 = 1.573 (BCF = 37.44)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+015  hours   (4.298E+013 days)
    Half-Life from Model Lake : 1.125E+016  hours   (4.689E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.86e-008       0.609        1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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