ChemSpider 2D Image | helioscopinolide A | C20H28O3

helioscopinolide A

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID8420733

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3α,5β,9β,10α,12β)-3-Hydroxy-12,16-epoxyabieta-8(14),13(15)-dien-16-on [German] [ACD/IUPAC Name]
(3α,5β,9β,10α,12β)-3-Hydroxy-12,16-epoxyabieta-8(14),13(15)-dien-16-one [ACD/IUPAC Name]
(3α,5β,9β,10α,12β)-3-Hydroxy-12,16-époxyabiéta-8(14),13(15)-dién-16-one [French] [ACD/IUPAC Name]
84744-64-9 [RN]
helioscopinolide A
Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,10a,11,11a,11b-decahydro-3-hydroxy-4,4,8,11b-tetramethyl-, (3R,4aS,10aR,11aR,11bS)- [ACD/Index Name]
(1R,2S,5R,7S,16R)-5-hydroxy-2,6,6,13-tetramethyl-15-oxatetracyclo[8.7.0.02,7.012,16]heptadeca-10,12-dien-14-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469645/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 206.1±22.9 °C
Index of Refraction: 1.567
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.26
ACD/KOC (pH 5.5): 4158.70
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 798.26
ACD/KOC (pH 7.4): 4158.70
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 272.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-008 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):  102.2
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5619
   Biowin2 (Non-Linear Model)     :   0.5661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5671
   Biowin6 (MITI Non-Linear Model):   0.1693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3618
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 9.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5900 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1596
      Log Koc:  3.203 

 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 = 1.548 (BCF = 35.32)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.312E+004  hours   (2630 days)
    Half-Life from Model Lake : 6.888E+005  hours   (2.87E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000491        0.0103       1000       
   Water     20              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.382           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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