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Search term: MF = 'C_{19}H_{20}N_{4}O_{3}S'
ChemSpider 2D Image | Methyl [(4-allyl-5-{[(2-methyl-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate | C19H20N4O3S

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

  • Molecular FormulaC19H20N4O3S
  • Average mass384.452 Da
  • Monoisotopic mass384.125610 Da
  • ChemSpider ID1082533

More details:

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

[(4-Allyl-5-{[(2-méthyl-8-quinoléinyl)oxy]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(2-methyl-8-quinolinyl)oxy]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl [(4-allyl-5-{[(2-methyl-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl [(4-allyl-5-{[(2-methylquinolin-8-yl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
Methyl-[(4-allyl-5-{[(2-methyl-8-chinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
[4-Allyl-5-(2-methyl-quinolin-8-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
112632-96-9 [RN]
methyl [(4-allyl-5-{[(2-methyl-8-quinolinyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)thio]acetate
methyl {[5-{[(2-methylquinolin-8-yl)oxy]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

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

MLS000097282 [DBID]
SMR000075828 [DBID]
ZINC01112806 [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: 589.7±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: 310.4±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.86
ACD/KOC (pH 5.5): 1317.55
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.97
ACD/KOC (pH 7.4): 1351.04
Polar Surface Area: 104 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 299.9±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  2.172
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2520
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0815
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  1.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7375 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.429E+005
      Log Koc:  5.646 

 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 = 2.226 (BCF = 168.3)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.74E+011  hours   (2.392E+010 days)
    Half-Life from Model Lake : 6.262E+012  hours   (2.609E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       1.38e-006       2.31         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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