ChemSpider 2D Image | (5aR,5bR,10bR,10cR)-5,6-Dioxo-5,5a,5b,6-tetrahydroindeno[2',1':3,4]cyclobuta[1,2-a]indene-10b,10c-diyl diacetate | C22H16O6

(5aR,5bR,10bR,10cR)-5,6-Dioxo-5,5a,5b,6-tetrahydroindeno[2',1':3,4]cyclobuta[1,2-a]indene-10b,10c-diyl diacetate

  • Molecular FormulaC22H16O6
  • Average mass376.359 Da
  • Monoisotopic mass376.094696 Da
  • ChemSpider ID2340449

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5aR,5bR,10bR,10cR)-5,6-Dioxo-5,5a,5b,6-tetrahydroindeno[2',1':3,4]cyclobuta[1,2-a]inden-10b,10c-diyl-diacetat [German] [ACD/IUPAC Name]
(5aR,5bR,10bR,10cR)-5,6-Dioxo-5,5a,5b,6-tetrahydroindeno[2',1':3,4]cyclobuta[1,2-a]indene-10b,10c-diyl diacetate [ACD/IUPAC Name]
Cyclobuta[1,2-a:4,3-a']diindene-5,6-dione, 10b,10c-bis(acetyloxy)-5a,5b,10b,10c-tetrahydro-, (5aR,5bR,10bR,10cR)- [ACD/Index Name]
Diacétate de (5aR,5bR,10bR,10cR)-5,6-dioxo-5,5a,5b,6-tétrahydroindéno[2',1':3,4]cyclobuta[1,2-a]indène-10b,10c-diyle [French] [ACD/IUPAC Name]
130817-81-1 [RN]
4b,4c-Bis(acetyloxy)-4b,4c,9a,9b-tetrahydrocyclobuta(1,2-a:4,3-a')diindene-9,10-dione (4bα,4cβ,9aβ,9cα)-
9,10-Dioxoindano(2',3'-4,3)cyclobuta(1,2-b)indan-4b,4c-diyl diacetate
Cyclobuta(1,2-a:4,3-a')diindene-9,10-dione, 4b,4c-bis(acetyloxy)-4b,4c,9a,9b-tetrahydro-, (4bα,4cβ,9aβ,9cα)-
DCID

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

Density: 1.5±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 231.2±30.2 °C
Index of Refraction: 1.662
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 503.78
ACD/KOC (pH 5.5): 2991.33
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 503.78
ACD/KOC (pH 7.4): 2991.33
Polar Surface Area: 87 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 258.1±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  247.9
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.436E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5625
   Biowin2 (Non-Linear Model)     :   0.8132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   3.4113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.4399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1161
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4178 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.4
      Log Koc:  2.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.202E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.766  days   
  Kb Half-Life at pH 7:       1.828  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.424 (BCF = 0.3764)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+012  hours   (4.595E+010 days)
    Half-Life from Model Lake : 1.203E+013  hours   (5.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.05e-007       24.6         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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