6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-5-methyl-2H-pyran-2-one

Molecular FormulaC₂₃H₃₀O₇
Average mass418.480 Da
Monoisotopic mass418.199158 Da
ChemSpider ID4531748

- Double-bond stereo
- 6 of 6 defined stereocentres

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

2H-Pyran-2-one, 6-[(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy-5-methyl- [ACD/Index Name]

6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-5-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]

6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-5-methyl-2H-pyran-2-one [ACD/IUPAC Name]

6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Éthyl-3,4-dihydroxy-3a,4-diméthylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrién-1-yl}-4-méthoxy-5-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]

6-[(1E,3E,5E)-6-[(2S,3S,3As,4S,5S,6aR)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

Asteltoxin

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

NSC329698 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	612.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization:	104.2±6.0 kJ/mol
Flash Point:	208.5±25.0 °C
Index of Refraction:	1.579
Molar Refractivity:	111.4±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.48
ACD/LogD (pH 5.5):	2.54
ACD/BCF (pH 5.5):	49.72
ACD/KOC (pH 5.5):	570.14
ACD/LogD (pH 7.4):	2.54
ACD/BCF (pH 7.4):	49.72
ACD/KOC (pH 7.4):	570.14
Polar Surface Area:	94 Å²
Polarizability:	44.1±0.5 10^-24cm³
Surface Tension:	50.9±5.0 dyne/cm
Molar Volume:	335.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-012 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):  202.7
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4668.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5287
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1243  (months      )
   Biowin4 (Primary Survey Model) :   3.2663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2562
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0282
 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):  1.57E-010 Pa (1.18E-012 mm Hg)
  Log Koa (Koawin est  ): 13.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+004 
       Octanol/air (Koa) model:  4.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.2715 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.240 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.860001 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.734 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 = 0.259 (BCF = 1.818)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+010  hours   (2.16E+009 days)
    Half-Life from Model Lake : 5.656E+011  hours   (2.357E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0242          0.468        1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.1            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 856 hr

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6-{(1E,3E,5E)-6-[(2S,3S,3aS,4S,5S,6aR)-5-Ethyl-3,4-dihydroxy-3a,4-dimethylhexahydrofuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl}-4-methoxy-5-methyl-2H-pyran-2-one

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