ChemSpider 2D Image | 2-methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole | C13H11N3S2

2-methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole

  • Molecular FormulaC13H11N3S2
  • Average mass273.376 Da
  • Monoisotopic mass273.039429 Da
  • ChemSpider ID660697

More details:

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

2-Methyl-4-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-quinoline
2-Methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]chinolin [German] [ACD/IUPAC Name]
2-Méthyl-4-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoléine [French] [ACD/IUPAC Name]
2-Methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinoline [ACD/IUPAC Name]
2-methyl-5-[(2-methyl-4-quinolinyl)thio]-1,3,4-thiadiazole
Quinoline, 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]- [ACD/Index Name]
2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]quinoline
2-METHYL-5-(2-METHYLQUINOLIN-4-YL)SULFANYL-1,3,4-THIADIAZOLE
5-methyl-2-(2-methyl(4-quinolylthio))-1,3,4-thiadiazole
MFCD02029607

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

BAS 04849729 [DBID]
TimTec1_003890 [DBID]
ZINC00209974 [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: 470.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 238.0±29.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 77.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 129.65
    ACD/KOC (pH 5.5): 1125.59
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 132.32
    ACD/KOC (pH 7.4): 1148.81
    Polar Surface Area: 92 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 73.8±5.0 dyne/cm
    Molar Volume: 198.8±5.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-007 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):  80.79
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.5698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3846
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2642 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.973E+004
      Log Koc:  4.295 

 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 = 1.406 (BCF = 25.44)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.865E+008  hours   (2.861E+007 days)
    Half-Life from Model Lake :  7.49E+009  hours   (3.121E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       3.19e-005       6.07         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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