ChemSpider 2D Image | Ethyl 6-methyl-4-(phenylsulfanyl)-3-quinolinecarboxylate | C19H17NO2S

Ethyl 6-methyl-4-(phenylsulfanyl)-3-quinolinecarboxylate

  • Molecular FormulaC19H17NO2S
  • Average mass323.409 Da
  • Monoisotopic mass323.097992 Da
  • ChemSpider ID1221335

More details:

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

3-Quinolinecarboxylic acid, 6-methyl-4-(phenylthio)-, ethyl ester [ACD/Index Name]
6-Méthyl-4-(phénylsulfanyl)-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-4-(phenylsulfanyl)-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-6-methyl-4-(phenylsulfanyl)-3-chinolincarboxylat [German] [ACD/IUPAC Name]
477847-12-4 [RN]
ethyl 6-methyl-4-(phenylsulfanyl)quinoline-3-carboxylate
ETHYL-6-METHYL-4-(PHENYLSULFANYL)-3-QUINOLINECARBOXYLATE
MFCD02082201 [MDL number]

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

MLS000326956 [DBID]
SMR000179501 [DBID]
ZINC01392825 [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: 457.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.6±28.7 °C
    Index of Refraction: 1.658
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7118.13
    ACD/KOC (pH 5.5): 19565.89
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7565.06
    ACD/KOC (pH 7.4): 20794.36
    Polar Surface Area: 64 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 258.4±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  0.2591
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -8.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9505
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2590
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0581
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5295 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+005
      Log Koc:  5.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.392 (BCF = 2463)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+007  hours   (1.158E+006 days)
    Half-Life from Model Lake : 3.031E+008  hours   (1.263E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000732        10.1         1000       
   Water     6.5             900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  28.6            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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