ChemSpider 2D Image | 4-[4-(Methylsulfanyl)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C20H19NO2S2

4-[4-(Methylsulfanyl)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC20H19NO2S2
  • Average mass369.500 Da
  • Monoisotopic mass369.085724 Da
  • ChemSpider ID4986036

More details:

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

2,5(1H,3H)-Quinolinedione, 4,6,7,8-tetrahydro-4-[4-(methylthio)phenyl]-7-(2-thienyl)- [ACD/Index Name]
4-[4-(Methylsulfanyl)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-[4-(Méthylsulfanyl)phényl]-7-(2-thiényl)-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
4-[4-(Methylsulfanyl)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
4-[4-(Methylsulfanyl)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
4-(4-Methylsulfanyl-phenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
4-(4-methylthiophenyl)-7-(2-thienyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
4-[4-(methylsulfanyl)phenyl]-7-(thiophen-2-yl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
4-[4-(methylthio)phenyl]-7-(2-thienyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 14393363 [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: 618.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.5±31.5 °C
    Index of Refraction: 1.672
    Molar Refractivity: 103.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 665.81
    ACD/KOC (pH 5.5): 3652.21
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.81
    ACD/KOC (pH 7.4): 3652.20
    Polar Surface Area: 100 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 275.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  4.749
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8980
   Biowin2 (Non-Linear Model)     :   0.7603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.3608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3940
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 16.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9679 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  5.304E+004
      Log Koc:  4.725 

 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 = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.457E+011  hours   (3.941E+010 days)
    Half-Life from Model Lake : 1.032E+013  hours   (4.299E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.92e-005       0.269        1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.812           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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