ChemSpider 2D Image | Marasmic acid | C15H18O4

Marasmic acid

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID292653

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,2S,6S,9R)-10-Hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-en-8-carbaldehyd [German] [ACD/IUPAC Name]
(1S,2S,6S,9R)-10-Hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde [ACD/IUPAC Name]
(1S,2S,6S,9R)-10-Hydroxy-4,4-diméthyl-12-oxo-11-oxatétracyclo[7.3.1.01,9.02,6]tridéc-7-ène-8-carbaldéhyde [French] [ACD/IUPAC Name]
3H,6H-3a,8b-Methano-1H-indeno[4,5-c]furan-4-carboxaldehyde, 5a,7,8,8a-tetrahydro-3-hydroxy-7,7-dimethyl-1-oxo-, (3aR,5aS,8aS,8bS)- [ACD/Index Name]
Marasmic acid
(+)-Marmasmic acid
2212-99-9 [RN]
3H,6H-3a, 8b-Methano-1H-indeno[4,5-c]furan-4-carboxaldehyde, 5a,7,8, 8a-tetrahydro-3-hydroxy-7,7-dimethyl-1-oxo-
3H,6H-3a,8b-Methano-1H-indeno[4,5-c]furan-4-carboxaldehyde, 5a,7,8,8a-tetrahydro-3-hydroxy-7,7-dimethyl-1-oxo- [ACD/Index Name]
LACHNELLA FUNGUS

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

C09701 [DBID]
NCI60_002734 [DBID]
NSC318506 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 187.7±22.2 °C
Index of Refraction: 1.600
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 50.79
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 50.78
Polar Surface Area: 64 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 195.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-007 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):  5423
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1859.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1544
   Biowin6 (MITI Non-Linear Model):   0.9389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2138
 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):  2.68E-005 Pa (2.01E-007 mm Hg)
  Log Koa (Koawin est  ): 11.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.802 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4765 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.088 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.54
      Log Koc:  1.313 

 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 = 0.275 (BCF = 1.882)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.399E+008  hours   (1.416E+007 days)
    Half-Life from Model Lake : 3.708E+009  hours   (1.545E+008 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       0.000201        4.06         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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