ChemSpider 2D Image | 3,9,11,13-Tetrahydroxy-2,4,7,8,12,14,16-heptamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one | C22H40O7

3,9,11,13-Tetrahydroxy-2,4,7,8,12,14,16-heptamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

  • Molecular FormulaC22H40O7
  • Average mass416.549 Da
  • Monoisotopic mass416.277405 Da
  • ChemSpider ID8085493

More details:






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

3,9,11,13-Tetrahydroxy-2,4,7,8,12,14,16-heptamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-on [German] [ACD/IUPAC Name]
3,9,11,13-Tetrahydroxy-2,4,7,8,12,14,16-heptamethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one [ACD/IUPAC Name]
3,9,11,13-Tétrahydroxy-2,4,7,8,12,14,16-heptaméthyl-6,17-dioxabicyclo[11.3.1]heptadécan-5-one [French] [ACD/IUPAC Name]
6,17-Dioxabicyclo[11.3.1]heptadecan-5-one, 3,9,11,13-tetrahydroxy-2,4,7,8,12,14,16-heptamethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 201.7±25.0 °C
Index of Refraction: 1.484
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 126.01
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 126.01
Polar Surface Area: 116 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 383.8±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-016  (Modified Grain method)
    Subcooled liquid VP: 8.62E-014 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):  31.15
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.141E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.3484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5483
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4517
 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):  1.15E-011 Pa (8.62E-014 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+005 
       Octanol/air (Koa) model:  66.2 
   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 =  83.3446 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 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    :  122.1
      Log Koc:  2.087 

 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 = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.129E+010  hours   (3.387E+009 days)
    Half-Life from Model Lake : 8.868E+011  hours   (3.695E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.124           3.08         1000       
   Water     25.1            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 977 hr




                    

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