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

Molecular FormulaC₂₃H₂₃N₅OS
Average mass417.527 Da
Monoisotopic mass417.162323 Da
ChemSpider ID4774057

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Names and Synonyms

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(1H)-one, 5,6,7,9-tetrahydro-6,6-dimethyl-2-[(phenylmethyl)thio]-9-(4-pyridinyl)- [ACD/Index Name]

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

2-(Benzylsulfanyl)-6,6-dimethyl-9-(4-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]

2-(Benzylsulfanyl)-6,6-dimethyl-9-(4-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]

2-(Benzylsulfanyl)-6,6-diméthyl-9-(4-pyridinyl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]

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

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

2-benzylsulfanyl-6,6-dimethyl-9-pyridin-4-yl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-Benzylsulfanyl-6,6-dimethyl-9-pyridin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

536984-98-2 [RN]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	574.8±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	86.1±3.0 kJ/mol
Flash Point:	301.4±32.9 °C
Index of Refraction:	1.722
Molar Refractivity:	120.8±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.18
ACD/LogD (pH 5.5):	3.28
ACD/BCF (pH 5.5):	174.48
ACD/KOC (pH 5.5):	1321.37
ACD/LogD (pH 7.4):	3.37
ACD/BCF (pH 7.4):	213.45
ACD/KOC (pH 7.4):	1616.46
Polar Surface Area:	95 Å²
Polarizability:	47.9±0.5 10^-24cm³
Surface Tension:	56.5±7.0 dyne/cm
Molar Volume:	305.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 6.86E-012 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):  13.18
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.33 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 :   1.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.668E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -18.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3452
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8497  (months      )
   Biowin4 (Primary Survey Model) :   3.0558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7023
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2631
 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):  9.15E-010 Pa (6.86E-012 mm Hg)
  Log Koa (Koawin est  ): 22.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  7.11E+009 
   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 = 157.4951 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.163E+006
      Log Koc:  6.713 

 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 = 2.507 (BCF = 321.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.571E+016  hours   (3.988E+015 days)
    Half-Life from Model Lake : 1.044E+018  hours   (4.35E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.46e-008       1.13         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

Click to predict properties on the Chemicalize site

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

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