ChemSpider 2D Image | Kessoglycol diacetate | C19H30O5

Kessoglycol diacetate

  • Molecular FormulaC19H30O5
  • Average mass338.439 Da
  • Monoisotopic mass338.209320 Da
  • ChemSpider ID146057

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,3R,5R,6R,8S,11S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3,11-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2S,3R,5R,6R,8S,11S)-1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,11-diyl diacetate [ACD/IUPAC Name]
1,4-Ethano-1H-cyclopent[c]oxepin-8,10-diol, octahydro-1,3,3,6-tetramethyl-, diacetate, (1S,4S,5aR,6R,8R,8aS,10S)- [ACD/Index Name]
Diacétate de (1S,2S,3R,5R,6R,8S,11S)-1,5,9,9-tétraméthyl-10-oxatricyclo[6.2.2.02,6]dodécane-3,11-diyle [French] [ACD/IUPAC Name]
Kessoglycol diacetate
Kessyl glycol diacetate
1,4-Ethano-1H-cyclopent(c)oxepin-8,9-diol, octahydro-1,3,3,6-tetramethyl-, diacetate, (1S-(1α,4α,5aβ,6α,8β,8aα,9R*))-
10,11-Epoxy-4-β-H,5-β,10-β-H-guaiane-2-β,8-α-diol diacetate
13835-51-3 [RN]
4-β-H,5-β,10-β-H-Guaiane-2-β,8-α-diol, 10,11-epoxy-, diacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 167.0±26.5 °C
Index of Refraction: 1.503
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.44
ACD/KOC (pH 5.5): 1590.49
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.44
ACD/KOC (pH 7.4): 1590.49
Polar Surface Area: 62 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 301.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  7.373
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-009  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2196
   Biowin2 (Non-Linear Model)     :   0.3742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6657
   Biowin6 (MITI Non-Linear Model):   0.1663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3467
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8142 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.9
      Log Koc:  2.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.293E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.049  days   
  Kb Half-Life at pH 7:       1.699  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.999 (BCF = 99.88)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.129E+005  hours   (2.137E+004 days)
    Half-Life from Model Lake : 5.596E+006  hours   (2.331E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0147          6            1000       
   Water     12              900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.888           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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