ChemSpider 2D Image | 2-(2-QUINOLYL-6-SULFONIC ACID)-1,3-INDANDIONE | C18H11NO5S

2-(2-QUINOLYL-6-SULFONIC ACID)-1,3-INDANDIONE

  • Molecular FormulaC18H11NO5S
  • Average mass353.349 Da
  • Monoisotopic mass353.035797 Da
  • ChemSpider ID2287152

More details:

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

2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)-6-chinolinsulfonsäure [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)-6-quinolinesulfonic acid [ACD/IUPAC Name]
2-(1,3-Dioxo-2,3-dihydro-1H-inden-2-yl)quinoline-6-sulfonic acid
2-(2,3-Dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolinesulfonic acid
2-(2-QUINOLYL-6-SULFONIC ACID)-1,3-INDANDIONE
254-042-1 [EINECS]
38615-45-1 [RN]
6-Quinolinesulfonic acid, 2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)- [ACD/Index Name]
Acide 2-(1,3-dioxo-2,3-dihydro-1H-indén-2-yl)-6-quinoléinesulfonique [French] [ACD/IUPAC Name]
2-(1,3-DIOXO-2H-INDEN-2-YL)QUINOLINE-6-SULFONIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MV4Q2F3IV8 [DBID]
UNII:MV4Q2F3IV8 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 225.8±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 4.88E-013 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):  740.4
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -17.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0173
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2648
 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):  6.51E-011 Pa (4.88E-013 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+004 
       Octanol/air (Koa) model:  2.41E+006 
   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 =   5.7780 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  271.5
      Log Koc:  2.434 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.848E+016  hours   (1.603E+015 days)
    Half-Life from Model Lake : 4.198E+017  hours   (1.749E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.13e-006       44.4         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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