ChemSpider 2D Image | (1R,8S,12S,13R)-1-Hydroxy-14-isopropyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1~9,12~.0~3,5~.0~5,13~]tetradecane-6,11-dione | C15H18O6

(1R,8S,12S,13R)-1-Hydroxy-14-isopropyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID108864
  • defined stereocentres - 4 of 8 defined stereocentres


More details:






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

(1R,8S,12S,13R)-1-Hydroxy-14-isopropyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecan-6,11-dion [German] [ACD/IUPAC Name]
(1R,8S,12S,13R)-1-Hydroxy-14-isopropyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione [ACD/IUPAC Name]
(1R,8S,12S,13R)-1-Hydroxy-14-isopropyl-13-méthyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tétradécane-6,11-dione [French] [ACD/IUPAC Name]
3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-, (2aR,3S,6aS,8bR)- [ACD/Index Name]
17617-46-8 [RN]
3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-, (1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*))-
Dihydropicrotoxinin
Hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethyl)-3,6-methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione (1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*))-
Picrotoxinin, α-dihydro-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 539.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 207.7±23.6 °C
Index of Refraction: 1.609
Molar Refractivity: 68.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.19
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.19
Polar Surface Area: 85 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 196.9±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) =  -1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1e+006
       log Kow used: -1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3527.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.72  (KowWin est)
  Log Kaw used:  -11.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0566
   Biowin2 (Non-Linear Model)     :   0.1665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7609
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4075
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 9.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.0968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5945 E-12 cm3/molecule-sec
      Half-Life =     0.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+010  hours   (4.901E+008 days)
    Half-Life from Model Lake : 1.283E+011  hours   (5.346E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.99e-005       15.5         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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