ChemSpider 2D Image | MFCD02654516 | C14H13N3OS

MFCD02654516

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID724503

More details:

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

1-((5-METHYL(1,2,4)TRIAZOLO(4,3-A)QUINOLIN-1-YL)THIO)ACETONE
1-[(5-Methyl[1,2,4]triazolo[4,3-a]chinolin-1-yl)sulfanyl]aceton [German] [ACD/IUPAC Name]
1-[(5-Méthyl[1,2,4]triazolo[4,3-a]quinoléin-1-yl)sulfanyl]acétone [French] [ACD/IUPAC Name]
1-[(5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetone [ACD/IUPAC Name]
1-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetone
2-Propanone, 1-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]- [ACD/Index Name]
MFCD02654516
1-(5-methyl-10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio)acetone
1-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-2-one
378224-88-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40684371 [DBID]
ZINC00351582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.74
    ACD/KOC (pH 5.5): 602.75
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.77
    ACD/KOC (pH 7.4): 603.00
    Polar Surface Area: 73 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 202.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  6.389
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -12.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.3273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1550
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4583
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  170 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3994 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.773E+004
      Log Koc:  4.249 

 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 = 1.409 (BCF = 25.63)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.971E+010  hours   (2.071E+009 days)
    Half-Life from Model Lake : 5.423E+011  hours   (2.26E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       2.35e-007       7.92         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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