ChemSpider 2D Image | (1S,2R,11S,13R)-6,8-Dihydroxy-2,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[,11~.0~4,9~]pentadeca-4,6,8-triene-5-carbaldehyde | C23H30O5


  • Molecular FormulaC23H30O5
  • Average mass386.481 Da
  • Monoisotopic mass386.209320 Da
  • ChemSpider ID115979
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,11S,13R)-6,8-Dihydroxy-2,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[,11.04,9]pentadeca-4,6,8-trien-5-carbaldehyd [German] [ACD/IUPAC Name]
(1S,2R,11S,13R)-6,8-Dihydroxy-2,14,14-trimethyl-7-(3-methylbutanoyl)-3-oxatetracyclo[,11.04,9]pentadeca-4,6,8-triene-5-carbaldehyde [ACD/IUPAC Name]
(1S,2R,11S,13R)-6,8-Dihydroxy-2,14,14-triméthyl-7-(3-méthylbutanoyl)-3-oxatétracyclo[,11.04,9]pentadéca-4,6,8-triène-5-carbaldéhyde [French] [ACD/IUPAC Name]
2,4-Methano-1H-xanthene-5-carboxaldehyde, 2,3,4,4a,9,9a-hexahydro-6,8-dihydroxy-3,3,4a-trimethyl-7-(3-methyl-1-oxobutyl)-, (2R,4S,4aR,9aS)- [ACD/Index Name]
130288-57-2 [RN]
2,4-Methano-1H-xanthene-5-carboxaldehyde, 2,3,4,4a,9,9a-hexahydro-6,8-dihydroxy-3,3,4a-trimethyl-7-(3-methyl-1-oxobutyl)-, (2α,4α,4aβ,9aβ)-(+)-
euglobal G2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 170.6±23.6 °C
Index of Refraction: 1.584
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 7.12
ACD/BCF (pH 5.5): 111686.05
ACD/KOC (pH 5.5): 99215.64
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 397.68
ACD/KOC (pH 7.4): 353.28
Polar Surface Area: 84 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 321.2±3.0 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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-012  (Modified Grain method)
    Subcooled liquid VP: 5.73E-010 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):  0.006718
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-011  atm-m3/mole
   Group Method:   2.03E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -8.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9005  (months      )
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5723
   Biowin6 (MITI Non-Linear Model):   0.1722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5434
 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):  7.64E-008 Pa (5.73E-010 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.3 
       Octanol/air (Koa) model:  2.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8480 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.847E+004
      Log Koc:  4.454 

 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 = 3.418 (BCF = 2617)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+007  hours   (6.812E+005 days)
    Half-Life from Model Lake : 1.784E+008  hours   (7.432E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00988         1.05         1000       
   Water     1.45            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr


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