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Search term: Quinoline Yellow SS (Found by approved synonym)
ChemSpider 2D Image | Quinoline Yellow SS | C18H11NO2

Quinoline Yellow SS

  • Molecular FormulaC18H11NO2
  • Average mass273.285 Da
  • Monoisotopic mass273.078979 Da
  • ChemSpider ID4511298

More details:

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

1H-Indene-1,3(2H)-dione, 2-(2(1H)-quinolinylidene)- [ACD/Index Name]
2-(2(1H)-Chinolinyliden)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2(1H)-Quinoléinylidène)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2(1H)-Quinolinylidene)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
Quinoline Yellow SS [Wiki]
1H-Inden-1-one, 3-hydroxy-2- (2-quinolinyl)-
1H-Inden-1-one, 3-hydroxy-2-(2-quinolinyl)- [ACD/Index Name]
2-(1H-quinolin-2-ylidene)indene-1,3-dione
2-(Quinolin-2(1H)-ylidene)-1H-inden-1,3(2H)-dione
2-quinolin-2(1H)-ylidene-1H-indene-1,3(2H)-dione
More...

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

AIDS124440 [DBID]
AIDS-124440 [DBID]
NSC 31293 [DBID]
NSC31293 [DBID]
NSC367957 [DBID]
ZINC01586898 [DBID]
ZINC03848530 [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: 453.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 178.0±28.9 °C
Index of Refraction: 1.705
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.20
ACD/KOC (pH 5.5): 1059.73
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.20
ACD/KOC (pH 7.4): 1059.73
Polar Surface Area: 46 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 200.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.25E-007 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):  27.94
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0523 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 :   6.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -11.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1360
 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):  7E-005 Pa (5.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9643 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.140 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  477.6
      Log Koc:  2.679 

 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 = 0.982 (BCF = 9.588)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.613E+010  hours   (6.721E+008 days)
    Half-Life from Model Lake :  1.76E+011  hours   (7.332E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.41e-006       1.7          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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