ChemSpider 2D Image | Amphiacrolide L | C20H26O5

Amphiacrolide L

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID8769065

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5S,6aS,7R,8S,10aS)-5-Hydroxy-7,8-dimethyl-7-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-6,6a,7,8,9,10-hexahydronaphtho[1,8a-c]furan-3(5H)-on [German] [ACD/IUPAC Name]
(5S,6aS,7R,8S,10aS)-5-Hydroxy-7,8-dimethyl-7-[2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-6,6a,7,8,9,10-hexahydronaphtho[1,8a-c]furan-3(5H)-one [ACD/IUPAC Name]
(5S,6aS,7R,8S,10aS)-5-Hydroxy-7,8-diméthyl-7-[2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-6,6a,7,8,9,10-hexahydronaphto[1,8a-c]furan-3(5H)-one [French] [ACD/IUPAC Name]
1H-Naphtho[1,8a-c]furan-3(5H)-one, 7-[2-(2,5-dihydro-5-oxo-3-furanyl)ethyl]-6,6a,7,8,9,10-hexahydro-5-hydroxy-7,8-dimethyl-, (5S,6aS,7R,8S,10aS)- [ACD/Index Name]
Amphiacrolide L

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 217.5±20.8 °C
Index of Refraction: 1.577
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.81
ACD/KOC (pH 5.5): 546.08
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.81
ACD/KOC (pH 7.4): 546.08
Polar Surface Area: 73 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 274.8±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-013  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  308.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9134
   Biowin6 (MITI Non-Linear Model):   0.7248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 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):  1.09E-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 11.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  0.0684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1352 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  611.7
      Log Koc:  2.787 

 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 = 0.954 (BCF = 8.994)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.788E+007  hours   (3.662E+006 days)
    Half-Life from Model Lake : 9.587E+008  hours   (3.995E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0726          1.56         1000       
   Water     26.7            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 922 hr

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