ChemSpider 2D Image | 2,6-Bis(4-methoxyphenyl)-4H-spiro[cyclohexane-1,2'-indene]-1',3',4-trione | C28H24O5

2,6-Bis(4-methoxyphenyl)-4H-spiro[cyclohexane-1,2'-indene]-1',3',4-trione

  • Molecular FormulaC28H24O5
  • Average mass440.487 Da
  • Monoisotopic mass440.162384 Da
  • ChemSpider ID437648

More details:

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

2,6-Bis(4-methoxyphenyl)-4H-spiro[cyclohexane-1,2'-indene]-1',3',4-trion [German] [ACD/IUPAC Name]
2,6-Bis(4-methoxyphenyl)-4H-spiro[cyclohexane-1,2'-indene]-1',3',4-trione [ACD/IUPAC Name]
2,6-Bis(4-méthoxyphényl)-4H-spiro[cyclohexane-1,2'-indene]-1',3',4-trione [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'-[2H]indene]-1',3',4-trione, 2,6-bis(4-methoxyphenyl)- [ACD/Index Name]

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

AIDS161181 [DBID]
AIDS-161181 [DBID]
NSC677245 [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: 659.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 283.4±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1860.24
ACD/KOC (pH 5.5): 7620.01
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1860.24
ACD/KOC (pH 7.4): 7620.01
Polar Surface Area: 70 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 337.8±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.3212
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -14.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7476
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3323
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0249
 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):  1.83E-008 Pa (1.37E-010 mm Hg)
  Log Koa (Koawin est  ): 18.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  164 
       Octanol/air (Koa) model:  1.47E+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 = 114.9012 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 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    :  2.234E+005
      Log Koc:  5.349 

 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 = 1.820 (BCF = 66.04)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+013  hours   (5.453E+011 days)
    Half-Life from Model Lake : 1.428E+014  hours   (5.948E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.71e-006       2.23         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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