ChemSpider 2D Image | 1-(4,4-Dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-(4-morpholinyl)ethanone | C18H20N2O2S3

1-(4,4-Dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-(4-morpholinyl)ethanone

  • Molecular FormulaC18H20N2O2S3
  • Average mass392.559 Da
  • Monoisotopic mass392.068695 Da
  • ChemSpider ID872935

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

1-(4,4-Dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]chinolin-5-yl)-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
1-(4,4-Diméthyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinoléin-5-yl)-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-(4,4-Dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
1-(4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-(morpholin-4-yl)ethanone
Ethanone, 1-(1,4-dihydro-4,4-dimethyl-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-2-(4-morpholinyl)- [ACD/Index Name]
1-(4,4-DIMETHYL-1-SULFANYLIDENEDITHIOLO[3,4-C]QUINOLIN-5-YL)-2-MORPHOLIN-4-YLETHANONE
1-(4,4-Dimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-aza-cyclopenta[a]naphthalen-5-yl)-2-morpholin-4-yl-ethanone
1H-[1,2]dithiolo[3,4-c]quinoline-1-thione, 4,5-dihydro-4,4-dimethyl-5-(4-morpholinylacetyl)-
292143-60-3 [RN]
4,4-dimethyl-5-(4-morpholinylacetyl)-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12971305 [DBID]
BAS 01095173 [DBID]
BIM-0034665.P001 [DBID]
CBMicro_034848 [DBID]
ChemDiv1_023620 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 622.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±34.3 °C
    Index of Refraction: 1.728
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 355.60
    ACD/KOC (pH 5.5): 2291.44
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 377.51
    ACD/KOC (pH 7.4): 2432.63
    Polar Surface Area: 115 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 74.8±5.0 dyne/cm
    Molar Volume: 272.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  47.02
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.416E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0343
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8019  (months      )
   Biowin4 (Primary Survey Model) :   3.0356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1828
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3931
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 494.3417 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.579 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  357.6
      Log Koc:  2.553 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.977 (BCF = 9.482)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+010  hours   (6.514E+008 days)
    Half-Life from Model Lake : 1.705E+011  hours   (7.106E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000662        0.5          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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