ChemSpider 2D Image | Shoreic acid | C30H50O4

Shoreic acid

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID10250722
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3S,3aR,5aR,6S,7S,9aR,9bR)-Dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-1H-benz[e]indene-6-propanoic acid
1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3,4-Secodammar-4(28)-en-3-oic acid, 20,24-epoxy-25-hydroxy-, (24S)-
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-Hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-Hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
56421-13-7 [RN]
Acide 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
Eichlerianic acid
Shoreic acid
[56421-13-7]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 568.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 174.3±22.2 °C
Index of Refraction: 1.514
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 45777.76
ACD/KOC (pH 5.5): 43919.78
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 729.42
ACD/KOC (pH 7.4): 699.81
Polar Surface Area: 67 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 453.9±3.0 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) =  8.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.0006878
       log Kow used: 8.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043633 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.30  (KowWin est)
  Log Kaw used:  -10.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4454  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1547
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3205
 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):  3.53E-009 Pa (2.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  849 
       Octanol/air (Koa) model:  5.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2505 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2.369E+004
      Log Koc:  4.375 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.193E+008  hours   (2.58E+007 days)
    Half-Life from Model Lake : 6.756E+009  hours   (2.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00722         1.98         1000       
   Water     0.727           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr




                    

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