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Search term: SVHOXNKIZQXFJZ-HIXSDJFHSA-N (Found by synonym)
ChemSpider 2D Image | 1-[(4Z)-4-(4-Acetyl-5-phenyl-1,3-dithiol-2-ylidene)-2,2,6-trimethyl-3-thioxo-3,4-dihydro-1(2H)-quinolinyl]ethanone | C25H23NO2S3

1-[(4Z)-4-(4-Acetyl-5-phenyl-1,3-dithiol-2-ylidene)-2,2,6-trimethyl-3-thioxo-3,4-dihydro-1(2H)-quinolinyl]ethanone

  • Molecular FormulaC25H23NO2S3
  • Average mass465.651 Da
  • Monoisotopic mass465.089081 Da
  • ChemSpider ID1420105

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(4Z)-4-(4-Acetyl-5-phenyl-1,3-dithiol-2-yliden)-2,2,6-trimethyl-3-thioxo-3,4-dihydro-1(2H)-chinolinyl]ethanon [German] [ACD/IUPAC Name]
1-[(4Z)-4-(4-Acétyl-5-phényl-1,3-dithiol-2-ylidène)-2,2,6-triméthyl-3-thioxo-3,4-dihydro-1(2H)-quinoléinyl]éthanone [French] [ACD/IUPAC Name]
1-[(4Z)-4-(4-Acetyl-5-phenyl-1,3-dithiol-2-ylidene)-2,2,6-trimethyl-3-thioxo-3,4-dihydro-1(2H)-quinolinyl]ethanone [ACD/IUPAC Name]
1-[(4Z)-4-(4-acetyl-5-phenyl-1,3-dithiol-2-ylidene)-2,2,6-trimethyl-3-thioxo-3,4-dihydroquinolin-1(2H)-yl]ethanone
Ethanone, 1-[(2Z)-2-(1-acetyl-2,3-dihydro-2,2,6-trimethyl-3-thioxo-4(1H)-quinolinylidene)-5-phenyl-1,3-dithiol-4-yl]- [ACD/Index Name]
1-[(2Z)-2-(1-acetyl-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene)-5-phenyl-1,3-dithiol-4-yl]ethanone
1-[2-(1-acetyl-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-5-phenyl-1,3-dithiol-4-yl]ethanone
1-[4-(4-Acetyl-5-phenyl-[1,3]dithiol-2-ylidene)-2,2,6-trimethyl-3-thioxo-3,4-dihydro-2H-quinolin-1-yl]-ethanone
332861-19-5 [RN]
4-acetyl-2-(1-acetyl-2,2,6-trimethyl-3-thioxo(4-1,2-dihydroquinolylidene))-5-phenyl-1,3-dithiolene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14408161 [DBID]
BAS 01849491 [DBID]
ZINC02183598 [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: 662.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.7±34.3 °C
    Index of Refraction: 1.708
    Molar Refractivity: 133.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 5.53
    ACD/BCF (pH 5.5): 9316.91
    ACD/KOC (pH 5.5): 24143.18
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9316.91
    ACD/KOC (pH 7.4): 24143.18
    Polar Surface Area: 120 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 66.9±5.0 dyne/cm
    Molar Volume: 342.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.8E-012 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):  0.2814
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19929 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -12.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.3291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8285  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2523
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6932
 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):  9.07E-010 Pa (6.8E-012 mm Hg)
  Log Koa (Koawin est  ): 17.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  2.47E+004 
   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 = 229.2177 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.770000 E-17 cm3/molecule-sec
      Half-Life =     0.147 Days (at 7E11 mol/cm3)
      Half-Life =      3.540 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    :  2.182E+004
      Log Koc:  4.339 

 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 = 2.568 (BCF = 370.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+011  hours   (1.247E+010 days)
    Half-Life from Model Lake : 3.266E+012  hours   (1.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00407         0.851        1000       
   Water     8.97            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  4.8             1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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