ChemSpider 2D Image | aplykrodinone-1 | C20H30O3

aplykrodinone-1

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID10480529

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3aS,5aR,6R,8aR,8bR)-5a-Methyl-6-[(2R)-6-methyl-5-hepten-2-yl]octahydro-2H-indeno[5,4-b]furan-2,8(1H)-dion [German] [ACD/IUPAC Name]
(3aS,5aR,6R,8aR,8bR)-5a-Methyl-6-[(2R)-6-methyl-5-hepten-2-yl]octahydro-2H-indeno[5,4-b]furan-2,8(1H)-dione [ACD/IUPAC Name]
(3aS,5aR,6R,8aR,8bR)-5a-Méthyl-6-[(2R)-6-méthyl-5-heptén-2-yl]octahydro-2H-indéno[5,4-b]furane-2,8(1H)-dione [French] [ACD/IUPAC Name]
2H-Indeno[5,4-b]furan-2,8(1H)-dione, 6-[(1R)-1,5-dimethyl-4-hexen-1-yl]octahydro-5a-methyl-, (3aS,5aR,6R,8aR,8bR)- [ACD/Index Name]
aplykrodinone-1
aplykurodinone-1

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 199.0±26.8 °C
Index of Refraction: 1.510
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 482.15
ACD/KOC (pH 5.5): 2898.85
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.15
ACD/KOC (pH 7.4): 2898.85
Polar Surface Area: 43 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 301.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  4.005
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-007  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -4.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5930
   Biowin2 (Non-Linear Model)     :   0.5963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4785
   Biowin6 (MITI Non-Linear Model):   0.1550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5461
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 8.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  7.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.00592 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6748 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6649
      Log Koc:  3.823 

 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 = 2.346 (BCF = 221.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.141E+005  hours   (8921 days)
    Half-Life from Model Lake : 2.336E+006  hours   (9.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0153          0.497        1000       
   Water     15.4            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  3.3             8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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