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ChemSpider 2D Image | 1-mercapto[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one | C9H6N4OS

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

  • Molecular FormulaC9H6N4OS
  • Average mass218.235 Da
  • Monoisotopic mass218.026230 Da
  • ChemSpider ID1856153

More details:

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

[1,2,4]Triazolo[4,3-a]quinoxalin-4(5H)-one, 1,2-dihydro-1-thioxo- [ACD/Index Name]
1-mercapto[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
1-Mercapto-[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
1-Sulfanyl[1,2,4]triazolo[4,3-A]quinoxalin-4(5h)-One
1-Thioxo-1,2-dihydro[1,2,4]triazolo[4,3-a]chinoxalin-4(5H)-on [German] [ACD/IUPAC Name]
1-Thioxo-1,2-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [ACD/IUPAC Name]
1-Thioxo-1,2-dihydro[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one [French] [ACD/IUPAC Name]
540760-27-8 [RN]
1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
1-SULFANYL-5H-[1,2,4]TRIAZOLO[4,3-A]QUINOXALIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03369668 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.912
Molar Refractivity: 57.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 78.2±7.0 dyne/cm
Molar Volume: 122.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  1368
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0640
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3490
   Biowin6 (MITI Non-Linear Model):   0.1791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6814
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 10.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  0.0223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.641 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6655 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.52
      Log Koc:  1.677 

 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 = 0.571 (BCF = 3.726)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.208E+007  hours   (3.003E+006 days)
    Half-Life from Model Lake : 7.863E+008  hours   (3.276E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00841         1.84         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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