2-[(2-Chlorobenzyl)sulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one

Molecular FormulaC₂₂H₁₉ClN₄O₂S
Average mass438.930 Da
Monoisotopic mass438.091736 Da
ChemSpider ID4736455

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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, 2-[[(2-chlorophenyl)methyl]thio]-5,6,7,9-tetrahydro-9-(3-hydroxyphenyl)- [ACD/Index Name]

[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 2-[[(2-chlorophenyl)methyl]thio]-5,6,7,9-tetrahydro-9-(3-hydroxyphenyl)-

2-[(2-Chlorbenzyl)sulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]

2-[(2-Chlorobenzyl)sulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]

2-[(2-Chlorobenzyl)sulfanyl]-9-(3-hydroxyphényl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]

2-(2-Chloro-benzylsulfanyl)-9-(3-hydroxy-phenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-chlorobenzyl)sulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one

2-[(2-chlorobenzyl)thio]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one

2-[(2-chlorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-chlorophenyl)methylthio]-9-(3-hydroxyphenyl)-4,5,6,7,9,10-hexahydro-1,2,4-triazolo[5,1-b]quinazolin-8-one

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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:	1.5±0.1 g/cm³
Boiling Point:	628.3±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	96.4±3.0 kJ/mol
Flash Point:	333.8±34.3 °C
Index of Refraction:	1.762
Molar Refractivity:	118.4±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.50
ACD/LogD (pH 5.5):	3.70
ACD/BCF (pH 5.5):	378.27
ACD/KOC (pH 5.5):	2422.23
ACD/LogD (pH 7.4):	3.70
ACD/BCF (pH 7.4):	383.96
ACD/KOC (pH 7.4):	2458.69
Polar Surface Area:	103 Å²
Polarizability:	46.9±0.5 10^-24cm³
Surface Tension:	64.1±7.0 dyne/cm
Molar Volume:	287.2±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-017  (Modified Grain method)
    Subcooled liquid VP: 4.53E-014 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):  0.7153
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -19.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4788
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0565  (months      )
   Biowin4 (Primary Survey Model) :   3.0666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7191
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9751
 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):  6.04E-012 Pa (4.53E-014 mm Hg)
  Log Koa (Koawin est  ): 24.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E+005 
       Octanol/air (Koa) model:  6.43E+011 
   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 = 236.7970 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.817E+006
      Log Koc:  6.765 

 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 = 2.878 (BCF = 755.3)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+018  hours   (1.226E+017 days)
    Half-Life from Model Lake : 3.209E+019  hours   (1.337E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       7.64e-008       0.839        1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

Click to predict properties on the Chemicalize site

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2-[(2-Chlorobenzyl)sulfanyl]-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one

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