ChemSpider 2D Image | 7,7-Dimethyl-10-(2-thienyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione | C22H19NO2S

7,7-Dimethyl-10-(2-thienyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione

  • Molecular FormulaC22H19NO2S
  • Average mass361.457 Da
  • Monoisotopic mass361.113647 Da
  • ChemSpider ID3508233

More details:

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

5H-Indeno[1,2-b]quinoline-9,11-dione, 6,7,8,10-tetrahydro-7,7-dimethyl-10-(2-thienyl)- [ACD/Index Name]
7,7-Dimethyl-10-(2-thienyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]chinolin-9,11-dion [German] [ACD/IUPAC Name]
7,7-Diméthyl-10-(2-thiényl)-6,7,8,10-tétrahydro-5H-indéno[1,2-b]quinoléine-9,11-dione [French] [ACD/IUPAC Name]
7,7-Dimethyl-10-(2-thienyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione [ACD/IUPAC Name]
3,3-dimethyl-11-(2-thienyl)-2,3,4,5,11-pentahydroindeno[3,2-b]quinoline-1,10-dione
3H-Pyrazol-3-one, 2,4-dihydro-5-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]- [ACD/Index Name]
5-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-2,4-dihydro-3H-pyrazol-3-one
669742-94-3 [RN]
7,7-dimethyl-10-(thiophen-2-yl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 101.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1710.69
    ACD/KOC (pH 5.5): 7176.31
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1710.69
    ACD/KOC (pH 7.4): 7176.31
    Polar Surface Area: 74 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 267.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  15.08
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6137
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0929  (months      )
   Biowin4 (Primary Survey Model) :   3.1031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2532
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  4.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.0657 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.202E+004
      Log Koc:  4.505 

 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 = 1.663 (BCF = 46)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+010  hours   (2.177E+009 days)
    Half-Life from Model Lake : 5.701E+011  hours   (2.375E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       1.16e-005       0.693        1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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