ChemSpider 2D Image | (1S,4R,5Z,8R,9R)-8-Hydroxy-6,10,10-trimethyl-2-methylene-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl acetate | C17H22O5

(1S,4R,5Z,8R,9R)-8-Hydroxy-6,10,10-trimethyl-2-methylene-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl acetate

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID4948030
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,4R,5Z,8R,9R)-8-Hydroxy-6,10,10-trimethyl-2-methylen-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl-acetat [German] [ACD/IUPAC Name]
(1S,4R,5Z,8R,9R)-8-Hydroxy-6,10,10-trimethyl-2-methylene-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl acetate [ACD/IUPAC Name]
Acétate de (1S,4R,5Z,8R,9R)-8-hydroxy-6,10,10-triméthyl-2-méthylène-3,7-dioxobicyclo[7.2.0]undéc-5-én-4-yle [French] [ACD/IUPAC Name]
Bicyclo[7.2.0]undec-4-ene-3,7-dione, 6-(acetyloxy)-2-hydroxy-4,11,11-trimethyl-8-methylene-, (1R,2R,4Z,6R,9S)- [ACD/Index Name]
(1S,4R,5Z,8R,9R)-8-HYDROXY-6,10,10-TRIMETHYL-2-METHYLIDENE-3,7-DIOXOBICYCLO[7.2.0]UNDEC-5-EN-4-YL ACETATE
4-Acetyloxy-8-hydroxy-2-methylene-6,10,10-trimethyl-bicyclo(7.2.0)undec-5-ene-3,7-dione
92121-62-5 [RN]
Bicyclo(7.2.0)undec-4-ene-3,7-dione, 6-(acetyloxy)-2-hydroxy-4,11,11-trimethyl-8-methylene-, (1R-(1R*,2R*,4E,6R*,9S*))-
Naematolon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 164.3±22.2 °C
Index of Refraction: 1.531
Molar Refractivity: 79.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.75
ACD/KOC (pH 5.5): 203.04
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 203.04
Polar Surface Area: 81 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 256.8±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 4.26E-008 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):  284.4
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7643
   Biowin2 (Non-Linear Model)     :   0.7732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6984
   Biowin6 (MITI Non-Linear Model):   0.2849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4784
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1370 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.201 (BCF = 15.87)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+007  hours   (5.678E+005 days)
    Half-Life from Model Lake : 1.487E+008  hours   (6.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0123          1.18         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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