ChemSpider 2D Image | Eurycomalactone | C19H24O6

Eurycomalactone

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID390385

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,5S,9S,10S,11R,12R,13R,16R)-9,12-Dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-en-3,8,15-trion [German] [ACD/IUPAC Name]
(1S,2R,5S,9S,10S,11R,12R,13R,16R)-9,12-Dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione [ACD/IUPAC Name]
(1S,2R,5S,9S,10S,11R,12R,13R,16R)-9,12-Dihydroxy-2,6,10,16-tétraméthyl-14-oxatétracyclo[11.2.1.02,11.05,10]hexadéc-6-ène-3,8,15-trione [French] [ACD/IUPAC Name]
2,5-Methanonaphth[1,2-d]oxepin-4,6,10(2H)-trione, 1,5,5a,7,7a,11,11a,11b-octahydro-1,11-dihydroxy-5a,8,11a,12-tetramethyl-, (1R,2R,5S,5aR,7aS,11S,11aS,11bR,12R)- [ACD/Index Name]
23062-24-0 [RN]
Eurycomalactone
(1S,2R,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
EURYCOMALACTONE(P)

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

C08759 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 213.1±23.6 °C
Index of Refraction: 1.576
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.51
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.51
Polar Surface Area: 101 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 262.2±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-011 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):  807.2
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.63 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 :   2.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.077E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -10.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8270
   Biowin6 (MITI Non-Linear Model):   0.2357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4145
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 11.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3720 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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 = 0.107 (BCF = 1.279)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.848E+009  hours   (1.603E+008 days)
    Half-Life from Model Lake : 4.198E+010  hours   (1.749E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.071           1.33         1000       
   Water     45.4            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 719 hr

Click to predict properties on the Chemicalize site


Advertisement