ChemSpider 2D Image | solanapyrone A | C18H22O4

solanapyrone A

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID106582

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2H-Pyran-3-carboxaldehyde, 4-methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-
2H-Pyran-3-carboxaldehyde, 4-methoxy-6-[(1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl]-2-oxo- [ACD/Index Name]
4-Methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-2H-pyran-3-carboxaldehyde
4-Méthoxy-6-[(1R,2S,4aR,8aR)-2-méthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-2-oxo-2H-pyrane-3-carbaldéhyde [French] [ACD/IUPAC Name]
4-Methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-oxo-2H-pyran-3-carbaldehyde [ACD/IUPAC Name]
4-Methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-2-oxo-2H-pyran-3-carbaldehyd [German] [ACD/IUPAC Name]
88899-61-0 [RN]
solanapyrone A
(-)-solanapyrone A
2H-Pyran-3-carboxaldehyde, 4-methoxy-6-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-, (1R-(1α,2β,4aα,8aα))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 211.9±28.8 °C
Index of Refraction: 1.552
Molar Refractivity: 82.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.01
ACD/KOC (pH 5.5): 1711.98
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.01
ACD/KOC (pH 7.4): 1711.98
Polar Surface Area: 53 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 257.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  175.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -5.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7150
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7173
   Biowin6 (MITI Non-Linear Model):   0.3617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1713
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 7.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.000878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.8829 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.212000 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.136 Hrs
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.4
      Log Koc:  2.514 

 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 = 0.951 (BCF = 8.931)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+004  hours   (561.9 days)
    Half-Life from Model Lake : 1.473E+005  hours   (6136 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.0392          0.709        1000       
   Water     28              900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 862 hr

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