ChemSpider 2D Image | (2R,6R,8R,9R,13S,18S,19R,21S)-9-(Hydroxymethyl)-4,4,9,19-tetramethyl-3,5,15-trioxahexacyclo[11.7.1.0~1,6~.0~2,18~.0~8,13~.0~16,21~]henicosan-20-one | C23H34O5

(2R,6R,8R,9R,13S,18S,19R,21S)-9-(Hydroxymethyl)-4,4,9,19-tetramethyl-3,5,15-trioxahexacyclo[11.7.1.01,6.02,18.08,13.016,21]henicosan-20-one

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID10483424

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2R,6R,8R,9R,13S,18S,19R,21S)-9-(Hydroxymethyl)-4,4,9,19-tetramethyl-3,5,15-trioxahexacyclo[11.7.1.01,6.02,18.08,13.016,21]henicosan-20-on [German] [ACD/IUPAC Name]
(2R,6R,8R,9R,13S,18S,19R,21S)-9-(Hydroxymethyl)-4,4,9,19-tetramethyl-3,5,15-trioxahexacyclo[11.7.1.01,6.02,18.08,13.016,21]henicosan-20-one [ACD/IUPAC Name]
(2R,6R,8R,9R,13S,18S,19R,21S)-9-(Hydroxyméthyl)-4,4,9,19-tétraméthyl-3,5,15-trioxahexacyclo[11.7.1.01,6.02,18.08,13.016,21]hénicosan-20-one [French] [ACD/IUPAC Name]
(1R,3aS,7R,7aR,8aR,11aR,12S,13R,14bS)-7-(hydroxymethyl)-7,10,10,13-tetramethyldecahydro-4H-1,12-methanocyclopenta[d]furo[4',3':1,8a]naphtho[2,3-e][1,3]dioxin-14(11aH)-one
(1R,3aS,7R,7aR,8aR,11aR,12S,13R,14bS)-7-(hydroxymethyl)-7,10,10,13-tetramethyldecahydro-4H-1,12-methanocyclopenta[d]furo[4',3':1,8a]naphtho[2,3-e][1,3]dioxin-14(11aH)-one (en)
(1R,3aS,7R,7aR,8aR,11aR,12S,13R,14bS)-7-(hydroxymethyl)-7,10,10,13-tetramethyldodecahydro-1,12-methanocyclopenta[d]furo[3',4':1,8a]naphtho[2,3-e][1,3]dioxin-14(3H)-one
MFCD30176698

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 524.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±6.0 kJ/mol
    Flash Point: 178.0±23.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.77
    ACD/KOC (pH 5.5): 570.57
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.77
    ACD/KOC (pH 7.4): 570.57
    Polar Surface Area: 65 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.9±5.0 dyne/cm
    Molar Volume: 311.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  19
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7471  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3576
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2679
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  4.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3253 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  12.01
      Log Koc:  1.079 

 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 = 1.797 (BCF = 62.7)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.29E+011  hours   (2.204E+010 days)
    Half-Life from Model Lake : 5.771E+012  hours   (2.405E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.01e-006       1.82         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

    Click to predict properties on the Chemicalize site


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