ChemSpider 2D Image | Diethyl 2-(2,2-dimethyl-1-propyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate | C23H27NO4S3

Diethyl 2-(2,2-dimethyl-1-propyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate

  • Molecular FormulaC23H27NO4S3
  • Average mass477.660 Da
  • Monoisotopic mass477.110229 Da
  • ChemSpider ID3751493

More details:

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

1,3-Dithiole-4,5-dicarboxylic acid, 2-(2,3-dihydro-2,2-dimethyl-1-propyl-3-thioxo-4(1H)-quinolinylidene)-, diethyl ester [ACD/Index Name]
2-(2,2-Diméthyl-1-propyl-3-thioxo-2,3-dihydro-4(1H)-quinoléinylidène)-1,3-dithiole-4,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-(2,2-dimethyl-1-propyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-(2,2-dimethyl-1-propyl-3-thioxo-2,3-dihydro-4(1H)-chinolinyliden)-1,3-dithiol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
2-(2,2-Dimethyl-1-propyl-3-thioxo-2,3-dihydro-1H-quinolin-4-ylidene)-[1,3]dithiole-4,5-dicarboxylic acid diethyl ester
511514-93-5 [RN]
diethyl 2-(2,2-dimethyl-1-propyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
diethyl 2-(2,2-dimethyl-1-propyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
ethyl 2-(2,2-dimethyl-1-propyl-3-thioxo(4-1,2-dihydroquinolylidene))-5-(ethoxycarbonyl)-1,3-dithiolene-4-carboxylate

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

A3614/0153222 [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: 556.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.1±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 131.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.32
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7735.82
    ACD/KOC (pH 5.5): 21132.58
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7737.73
    ACD/KOC (pH 7.4): 21137.80
    Polar Surface Area: 139 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 361.3±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.6E-010 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):  0.01544
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -10.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9571  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1940
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9049
 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):  4.8E-008 Pa (3.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.5 
       Octanol/air (Koa) model:  2.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.3174 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.473 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5423
      Log Koc:  3.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.636 (BCF = 4327)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+009  hours   (5.606E+007 days)
    Half-Life from Model Lake : 1.468E+010  hours   (6.116E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.006           0.851        1000       
   Water     4.07            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  44.3            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

    Click to predict properties on the Chemicalize site


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