ChemSpider 2D Image | 4-butyl-1-mercapto[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one | C13H14N4OS

4-butyl-1-mercapto[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

  • Molecular FormulaC13H14N4OS
  • Average mass274.341 Da
  • Monoisotopic mass274.088837 Da
  • ChemSpider ID1589273

More details:

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

[1,2,4]Triazolo[4,3-a]quinazolin-5(1H)-one, 4-butyl-2,4-dihydro-1-thioxo- [ACD/Index Name]
4-butyl-1-mercapto[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
4-Butyl-1-thioxo-2,4-dihydro[1,2,4]triazolo[4,3-a]chinazolin-5(1H)-on [German] [ACD/IUPAC Name]
4-Butyl-1-thioxo-2,4-dihydro[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one [ACD/IUPAC Name]
4-Butyl-1-thioxo-2,4-dihydro[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one [French] [ACD/IUPAC Name]
4-butyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
4-butyl-1-thioxo-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
749920-43-2 [RN]
MFCD06337004 [MDL number]

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

ZINC02656414 [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: 398.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.8±23.2 °C
Index of Refraction: 1.730
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 30.50
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.67
Polar Surface Area: 80 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 192.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-009 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):  17.6
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1457
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7828  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0007
 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):  1.09E-006 Pa (8.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0373 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.6
      Log Koc:  2.085 

 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 = 1.997 (BCF = 99.38)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.974E+008  hours   (1.656E+007 days)
    Half-Life from Model Lake : 4.336E+009  hours   (1.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00639         1.17         1000       
   Water     16.6            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.737           3.24e+003    0          
     Persistence Time: 757 hr

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