ChemSpider 2D Image | 2-([1,2,4]Triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide | C12H10N4OS

2-([1,2,4]Triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide

  • Molecular FormulaC12H10N4OS
  • Average mass258.299 Da
  • Monoisotopic mass258.057526 Da
  • ChemSpider ID744796

More details:

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

2-([1,2,4]Triazolo[4,3-a]chinolin-1-ylsulfanyl)acetamid [German] [ACD/IUPAC Name]
2-([1,2,4]Triazolo[4,3-a]quinoléin-1-ylsulfanyl)acétamide [French] [ACD/IUPAC Name]
2-([1,2,4]Triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide [ACD/IUPAC Name]
Acetamide, 2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)- [ACD/Index Name]
2-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)acetamide
2-(10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio)acetamide
2-{[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl}acetamide
667912-83-6 [RN]

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

AQ-750/41790406 [DBID]
SDCCGMLS-0065037.P001 [DBID]
ZINC00387182 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 132.82
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 132.85
Polar Surface Area: 99 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 70.1±7.0 dyne/cm
Molar Volume: 169.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  137.4
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2001.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -15.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2784
 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):  1.23E-005 Pa (9.21E-008 mm Hg)
  Log Koa (Koawin est  ): 17.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  2.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8166 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.93E+004
      Log Koc:  4.467 

 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 = 0.273 (BCF = 1.877)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+014  hours   (9.876E+012 days)
    Half-Life from Model Lake : 2.586E+015  hours   (1.077E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.8e-010        4.6          1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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