ChemSpider 2D Image | (1S,11S,12S,13R,16S,17R)-17-Hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.1~9,12~.0~1,11~.0~4,10~]octadeca-4,7,9-triene-6,15-dione | C19H20O4

(1S,11S,12S,13R,16S,17R)-17-Hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

  • Molecular FormulaC19H20O4
  • Average mass312.360 Da
  • Monoisotopic mass312.136169 Da
  • ChemSpider ID9056781
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,11S,12S,13R,16S,17R)-17-Hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-trien-6,15-dion [German] [ACD/IUPAC Name]
(1S,11S,12S,13R,16S,17R)-17-Hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione [ACD/IUPAC Name]
(1S,11S,12S,13R,16S,17R)-17-Hydroxy-8,16-diméthyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadéca-4,7,9-triène-6,15-dione [French] [ACD/IUPAC Name]
7H-3,10a-Ethano-1H-cyclohept[3,4]indeno[1,7-cd]pyran-1,7-dione, 3,3a,4,9,10,10b-hexahydro-12-hydroxy-5,11-dimethyl-, (3R,3aS,10aS,10bS,11S,12R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 229.8±25.0 °C
Index of Refraction: 1.640
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 157.04
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 157.04
Polar Surface Area: 64 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 227.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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):  18.87
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7409 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 :   9.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.641E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7546
   Biowin2 (Non-Linear Model)     :   0.8312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6077
   Biowin6 (MITI Non-Linear Model):   0.1610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0544
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4732 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.5
      Log Koc:  2.368 

 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 = 2.231 (BCF = 170.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+009  hours   (4.558E+007 days)
    Half-Life from Model Lake : 1.193E+010  hours   (4.972E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00245         0.115        1000       
   Water     14.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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