ChemSpider 2D Image | 2-(8-quinolinylthio)acetic acid phenacyl ester | C19H15NO3S

2-(8-quinolinylthio)acetic acid phenacyl ester

  • Molecular FormulaC19H15NO3S
  • Average mass337.392 Da
  • Monoisotopic mass337.077271 Da
  • ChemSpider ID681679

More details:

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

(8-Quinoléinylsulfanyl)acétate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
(Quinolin-8-ylsulfanyl)-acetic acid 2-oxo-2-phenyl-ethyl ester
2-(8-quinolinylthio)acetic acid phenacyl ester
2-Oxo-2-phenylethyl (8-quinolinylsulfanyl)acetate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-(8-chinolinylsulfanyl)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(8-quinolinylthio)-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-oxo-2-phenylethyl (8-quinolinylthio)acetate
2-oxo-2-phenylethyl (quinolin-8-ylsulfanyl)acetate
2-OXO-2-PHENYLETHYL 2-(QUINOLIN-8-YLSULFANYL)ACETATE
2-oxo-2-phenylethyl 2-(quinolin-8-ylthio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01053251 [DBID]
BIM-0014597.P001 [DBID]
CBMicro_014505 [DBID]
MLS000563303 [DBID]
SMR000176409 [DBID]
ZINC00272489 [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: 528.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.5±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 95.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.22
    ACD/KOC (pH 5.5): 1947.45
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.79
    ACD/KOC (pH 7.4): 1958.53
    Polar Surface Area: 82 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 256.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  15.81
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -11.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8960
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3591
   Biowin6 (MITI Non-Linear Model):   0.1475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1635
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9423 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+004
      Log Koc:  4.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.624E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.338  hours  
  Kb Half-Life at pH 7:       3.058  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.866 (BCF = 7.351)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+010  hours   (9.958E+008 days)
    Half-Life from Model Lake : 2.607E+011  hours   (1.086E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       3.81e-006       3.21         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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