ChemSpider 2D Image | 10-(3,4-dihydroxyphenyl)-7,7-dimethyl-6H,8H,10H,10aH-indeno[1,2-b]quinoline-9,11-dione | C24H21NO4

10-(3,4-dihydroxyphenyl)-7,7-dimethyl-6H,8H,10H,10aH-indeno[1,2-b]quinoline-9,11-dione

  • Molecular FormulaC24H21NO4
  • Average mass387.428 Da
  • Monoisotopic mass387.147064 Da
  • ChemSpider ID2133749

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

10-(3,4-dihydroxyphenyl)-7,7-dimethyl-6H,7H,8H,9H,10H,10aH,11H-indeno[1,2-b]quinoline-9,11-dione
10-(3,4-dihydroxyphenyl)-7,7-dimethyl-6H,8H,10H,10aH-indeno[1,2-b]quinoline-9,11-dione
10-(3,4-Dihydroxyphenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]chinolin-9,11-dion [German] [ACD/IUPAC Name]
10-(3,4-Dihydroxyphényl)-7,7-diméthyl-7,8,10,10a-tétrahydro-6H-indéno[1,2-b]quinoléine-9,11-dione [French] [ACD/IUPAC Name]
10-(3,4-Dihydroxyphenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione [ACD/IUPAC Name]
6H-Indeno[1,2-b]quinoline-9,11-dione, 10-(3,4-dihydroxyphenyl)-7,8,10,10a-tetrahydro-7,7-dimethyl- [ACD/Index Name]
10-(3,4-dihydroxyphenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
10-(3,4-Dihydroxy-phenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
11-(3,4-dihydroxyphenyl)-3,3-dimethyl-1H,2H,3H,4H,10H,10aH,11H-indeno[1,2-b]quinoline-1,10-dione
11-(3,4-dihydroxyphenyl)-3,3-dimethyl-2,3,4,11,10a-pentahydrobenzo[1',2'-1,2]cyclopenta[3,4-b]quinoline-1,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655809 [DBID]
BIM-0027720.P001 [DBID]
CBMicro_027707 [DBID]
ChemDiv2_003774 [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: 605.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 319.9±31.5 °C
    Index of Refraction: 1.711
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 515.31
    ACD/KOC (pH 5.5): 3039.97
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 508.18
    ACD/KOC (pH 7.4): 2997.95
    Polar Surface Area: 87 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 273.6±7.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-014  (Modified Grain method)
    Subcooled liquid VP: 6.37E-012 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):  1.149
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -17.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.0614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.1017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0915
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2296
 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):  8.49E-010 Pa (6.37E-012 mm Hg)
  Log Koa (Koawin est  ): 21.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E+003 
       Octanol/air (Koa) model:  1.59E+009 
   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 = 128.6247 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.7E+005
      Log Koc:  5.230 

 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 = 2.142 (BCF = 138.6)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.055E+015  hours   (2.106E+014 days)
    Half-Life from Model Lake : 5.514E+016  hours   (2.298E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       2.15e-007       1            1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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