ChemSpider 2D Image | (1S,2S,3R,5R,6R,8R,11S)-3-Hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0~2,6~]dodec-11-yl acetate | C17H28O4

(1S,2S,3R,5R,6R,8R,11S)-3-Hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodec-11-yl acetate

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID181704
  • 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,8R,11S)-3-Hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodec-11-yl acetate [ACD/IUPAC Name]
(1S,2S,3R,5R,6R,8R,11S)-3-Hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodec-11-yl-acetat [German] [ACD/IUPAC Name]
1,4-Ethano-1H-cyclopent[c]oxepin-8,10-diol, octahydro-1,3,3,6-tetramethyl-, 10-acetate, (1S,4R,5aR,6R,8R,8aS,10S)- [ACD/Index Name]
Acétate de (1S,2S,3R,5R,6R,8R,11S)-3-hydroxy-1,5,9,9-tétraméthyl-10-oxatricyclo[6.2.2.02,6]dodéc-11-yle [French] [ACD/IUPAC Name]
20235-17-0 [RN]
4-β-H,5-β,10-β-H-Guaiane-2-β,8-α-diol, 10,11-epoxy-, 8-acetate
Kessoglycol 8-monoacetate

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

BRN 5818042 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 129.7±18.6 °C
Index of Refraction: 1.516
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.25
ACD/KOC (pH 5.5): 700.20
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.25
ACD/KOC (pH 7.4): 700.20
Polar Surface Area: 56 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 263.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 2.65E-006 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):  305.3
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-011  atm-m3/mole
   Group Method:   1.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.449E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2241
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6078
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3062
 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):  0.000353 Pa (2.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00849 
       Octanol/air (Koa) model:  0.059 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4810 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.84
      Log Koc:  1.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.381E-002  L/mol-sec
  Kb Half-Life at pH 8:     237.292  days   
  Kb Half-Life at pH 7:       6.497  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.225 (BCF = 16.8)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+007  hours   (1.304E+006 days)
    Half-Life from Model Lake : 3.415E+008  hours   (1.423E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000358        5.52         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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