ChemSpider 2D Image | Diethyl (1S,5S)-1,3,5,7-tetrakis(2-methyl-2-propanyl)-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate | C28H46O7

Diethyl (1S,5S)-1,3,5,7-tetrakis(2-methyl-2-propanyl)-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID7780145
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,5S)-1,3,5,7-Tétrakis(2-méthyl-2-propanyl)-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diène-4,8-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
2,6,9-Trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylic acid, 1,3,5,7-tetrakis(1,1-dimethylethyl)-, diethyl ester, (1S,5S)- [ACD/Index Name]
Diethyl (1S,5S)-1,3,5,7-tetrakis(2-methyl-2-propanyl)-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4,8-dicarboxylate [ACD/IUPAC Name]
Diethyl-(1S,5S)-1,3,5,7-tetrakis(2-methyl-2-propanyl)-2,6,9-trioxabicyclo[3.3.1]nona-3,7-dien-4,8-dicarboxylat [German] [ACD/IUPAC Name]

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

ZINC08384239 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 521.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 216.0±30.2 °C
Index of Refraction: 1.498
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 314765.59
ACD/KOC (pH 5.5): 299938.81
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 314765.59
ACD/KOC (pH 7.4): 299938.81
Polar Surface Area: 80 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 455.1±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-009  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  5.022e-005
       log Kow used: 8.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.009655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -6.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2853
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0877  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6421  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4427
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6594
 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):  5.03E-005 Pa (3.77E-007 mm Hg)
  Log Koa (Koawin est  ): 15.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0597 
       Octanol/air (Koa) model:  434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4307 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.750000 E-17 cm3/molecule-sec
      Half-Life =     0.655 Days (at 7E11 mol/cm3)
      Half-Life =     15.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  323.3
      Log Koc:  2.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.869 (BCF = 738.9)
       log Kow used: 8.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.577E+005  hours   (1.491E+004 days)
    Half-Life from Model Lake : 3.903E+006  hours   (1.626E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0051          2.11         1000       
   Water     0.68            4.32e+003    1000       
   Soil      45.2            8.64e+003    1000       
   Sediment  54.1            3.89e+004    0          
     Persistence Time: 1.22e+004 hr




                    

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