ChemSpider 2D Image | (1S,4S,8R,9R,12S,13S,16R)-9-Hydroxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~8,12~]nonadecane-2,18-dione | C20H26O5

(1S,4S,8R,9R,12S,13S,16R)-9-Hydroxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID9557321

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,4S,8R,9R,12S,13S,16R)-9-Hydroxy-7,7-dimethyl-17-methylen-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-2,18-dion [German] [ACD/IUPAC Name]
(1S,4S,8R,9R,12S,13S,16R)-9-Hydroxy-7,7-dimethyl-17-methylene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione [ACD/IUPAC Name]
(1S,4S,8R,9R,12S,13S,16R)-9-Hydroxy-7,7-diméthyl-17-méthylène-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadécane-2,18-dione [French] [ACD/IUPAC Name]
5H-5a,8-Methano-11H-cyclohepta[c]furo[3,4-e][1]benzopyran-5,6(7H)-dione, decahydro-13-hydroxy-1,1-dimethyl-7-methylene-, (3aS,5aS,8R,10aS,10bS,13R,13aR)- [ACD/Index Name]
(-)-Isodocarpin
(3R,3aR,6aS,8aS,11R,13aS,13bS)-3-hydroxy-4,4-dimethyl-10-methylenedecahydro-1H,8H-8a,11-methanocyclohepta[c]furo[3,4-e]chromene-8,9(10H)-dione
10391-08-9 [RN]
Macrocalin A
MFCD21333732

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 205.0±23.6 °C
Index of Refraction: 1.584
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.95
ACD/KOC (pH 5.5): 167.13
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.95
ACD/KOC (pH 7.4): 167.13
Polar Surface Area: 73 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 266.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  544.8
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.993 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 :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0232
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0663  (months      )
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7022
   Biowin6 (MITI Non-Linear Model):   0.2255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3402
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6758 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.89
      Log Koc:  1.530 

 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 = 0.731 (BCF = 5.386)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.159E+011  hours   (1.733E+010 days)
    Half-Life from Model Lake : 4.537E+012  hours   (1.891E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       1.97e-005       2.08         1000       
   Water     26.3            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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