ChemSpider 2D Image | Methyl ({4-allyl-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate | C18H18N4O3S

Methyl ({4-allyl-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

  • Molecular FormulaC18H18N4O3S
  • Average mass370.426 Da
  • Monoisotopic mass370.109955 Da
  • ChemSpider ID901552

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

({4-Allyl-5-[(8-quinoléinyloxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(2-propen-1-yl)-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({4-allyl-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl ({4-allyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
Methyl-({4-allyl-5-[(8-chinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
[4-Allyl-5-(quinolin-8-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
112632-96-9 [RN]
496776-08-0 [RN]
methyl ({4-(prop-2-en-1-yl)-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
methyl ({4-allyl-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41668447 [DBID]
EU-0024118 [DBID]
MLS000088149 [DBID]
SMR000072384 [DBID]
ZINC00730193 [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: 589.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.3±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 102.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.17
    ACD/KOC (pH 5.5): 758.31
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.44
    ACD/KOC (pH 7.4): 761.09
    Polar Surface Area: 104 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 284.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  7.766
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2605
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3579
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  5.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4391 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.735E+005
      Log Koc:  5.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.805 (BCF = 63.76)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+011  hours   (2.594E+010 days)
    Half-Life from Model Lake : 6.792E+012  hours   (2.83E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       6.44e-007       1.47         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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