ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(1H-indol-3-yl)-1,2-ethanedione | C19H16N2O2

1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(1H-indol-3-yl)-1,2-ethanedione

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID1287682

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-(1H-indol-3-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-(1H-indol-3-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(1H-indol-3-yl)-1,2-ethanedione [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(1H-indol-3-yl)-ethane-1,2-dione
1,2-Ethanedione, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-(1H-indol-3-yl)- [ACD/Index Name]
Ethane-1,2-dione, 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-3-yl)-
1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethane-1,2-dione
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
2-(3,4-dihydro-1(2H)-quinolinyl)-1-(1H-indol-3-yl)-2-oxoethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2902/0122288 [DBID]
BAS 04280188 [DBID]
MLS000555637 [DBID]
SMR000178130 [DBID]
ZINC01803422 [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: 529.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±30.7 °C
Index of Refraction: 1.694
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.79
ACD/KOC (pH 5.5): 1063.52
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.80
ACD/KOC (pH 7.4): 1063.53
Polar Surface Area: 53 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 230.4±3.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  29.86
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8675
   Biowin2 (Non-Linear Model)     :   0.8760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0090
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9525
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7843 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2024
      Log Koc:  3.306 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.636E+010  hours   (4.015E+009 days)
    Half-Life from Model Lake : 1.051E+012  hours   (4.38E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       2.82e-006       1.58         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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