ChemSpider 2D Image | Netzahualcoyonol | C30H38O5

Netzahualcoyonol

  • Molecular FormulaC30H38O5
  • Average mass478.620 Da
  • Monoisotopic mass478.271912 Da
  • ChemSpider ID10190998

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S,4aS,12bS,14aS,14bR)-3,10-Dihydroxy-2,4a,6,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodécahydro-2-picènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydro-3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-, methyl ester, (2S,3S,4aS,12bS,14aS,14bR)- [ACD/Index Name]
Methyl (2S,3S,4aS,12bS,14aS,14bR)-3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydro-2-picenecarboxylate [ACD/IUPAC Name]
Methyl-(2S,3S,4aS,12bS,14aS,14bR)-3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydro-2-picencarboxylat [German] [ACD/IUPAC Name]
Netzahualcoyonol
113579-07-0 [RN]
3,21β-Dihydroxy-15-methyl-2-oxo-24,26-dinor-D:A-friedoolean-1(10),3,5,7,14-pentene-29-oic acid methyl ester
methyl (2S,3S,4aS,6aS,14aS,14bR)-3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
  • Miscellaneous

    • Compound Source:

      Cheiloclinium cognatum (Hippocrateaceae) Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary and DOI: 10.1039/NP9941100091]
      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary and DOI: 10.1039/NP9941100091]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±6.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23182.38
ACD/KOC (pH 5.5): 46354.14
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22100.27
ACD/KOC (pH 7.4): 44190.41
Polar Surface Area: 84 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 388.0±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-016  (Modified Grain method)
    Subcooled liquid VP: 6.96E-014 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):  0.09452
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2824
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7306  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7541
 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):  9.28E-012 Pa (6.96E-014 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+005 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 352.9828 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.817 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.170002 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.624 Min
   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    :  4525
      Log Koc:  3.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.381 (BCF = 2404)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.777E+004  hours   (2824 days)
    Half-Life from Model Lake : 7.395E+005  hours   (3.081E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0027          0.372        1000       
   Water     3.42            4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  31.7            3.89e+004    0          
     Persistence Time: 6.47e+003 hr

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