ChemSpider 2D Image | 3',3',6',6'-Tetramethyl-3',4',6',7'-tetrahydrospiro[indole-3,9'-xanthene]-1',2,8'(1H,2'H,5'H)-trione | C24H25NO4

3',3',6',6'-Tetramethyl-3',4',6',7'-tetrahydrospiro[indole-3,9'-xanthene]-1',2,8'(1H,2'H,5'H)-trione

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID895784

More details:

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

3',3',6',6'-Tetramethyl-3',4',6',7'-tetrahydrospiro[indole-3,9'-xanthene]-1',2,8'(1H,2'H,5'H)-trion [German] [ACD/IUPAC Name]
3',3',6',6'-Tetramethyl-3',4',6',7'-tetrahydrospiro[indole-3,9'-xanthene]-1',2,8'(1H,2'H,5'H)-trione [ACD/IUPAC Name]
3',3',6',6'-Tétraméthyl-3',4',6',7'-tétrahydrospiro[indole-3,9'-xanthene]-1',2,8'(1H,2'H,5'H)-trione [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,9'-[9H]xanthene]-1',2,8'(2'H,5'H,1H)-trione, 3',4',6',7'-tetrahydro-3',3',6',6'-tetramethyl- [ACD/Index Name]
123055-54-9 [RN]
3',3',6',6'-tetramethyl-1,1',2,2',3',4',5',6',7',8'-decahydrospiro[indole-3,9'-xanthene]-1',2,8'-trione
3',3',6',6'-tetramethyl-1,3,3',4',5',6',7',9'-octahydrospiro[2H-indole-3,9'-(1'H)-xanthene]-1',2,8'(2'H)-trione
3',3',6',6'-tetramethylspiro[1H-indole-3,9'-2,4,5,7-tetrahydroxanthene]-1',2,8'-trione
3,3,6,6-tetramethylspiro[2,3,4,5,6,7-hexahydroxanthene-9,3'-indoline]-1,8,16-trione
AC1LKH6E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2066/0086911 [DBID]
AG-205/37268057 [DBID]
BAS 02998947 [DBID]
BIM-0006555.P001 [DBID]
CBMicro_006442 [DBID]
ChemDiv1_011854 [DBID]
EU-0018676 [DBID]
ZINC00716664 [DBID]
ZINC03208757 [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: 610.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 106.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1248.02
    ACD/KOC (pH 5.5): 5726.28
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1247.80
    ACD/KOC (pH 7.4): 5725.27
    Polar Surface Area: 72 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 300.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  1.924
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -13.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1142
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9556
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  8.67E+004 
   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 = 217.5857 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  302.2
      Log Koc:  2.480 

 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 = 2.235 (BCF = 171.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+012  hours   (1.08E+011 days)
    Half-Life from Model Lake : 2.827E+013  hours   (1.178E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.64e-006       1.07         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.94e+003 hr

    Click to predict properties on the Chemicalize site


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