ChemSpider 2D Image | plumarellic acid | C22H30O7

plumarellic acid

  • Molecular FormulaC22H30O7
  • Average mass406.469 Da
  • Monoisotopic mass406.199158 Da
  • ChemSpider ID9113612

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,3R,5R,6R,9S,10R,12S)-3,5,12-Trihydroxy-13-(hydroxyméthyl)-10-isopropényl-3-méthyl-15-oxatétracyclo[10.2.1.01,9.02,6]pentadéca-7,13-diène-7-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-8,10a-Epoxycyclohept[e]indene-4-carboxylic acid, 2,3,3a,5a,6,7,8,10b-octahydro-1,3,8-trihydroxy-9-(hydroxymethyl)-1-methyl-6-(1-methylethenyl)-, ethyl ester, (1R,3R,3aR,5aS,6R,8S,10aR,10bR)- [ACD/Index Name]
Ethyl (1R,2R,3R,5R,6R,9S,10R,12S)-3,5,12-trihydroxy-13-(hydroxymethyl)-10-isopropenyl-3-methyl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7-carboxylate [ACD/IUPAC Name]
Ethyl-(1R,2R,3R,5R,6R,9S,10R,12S)-3,5,12-trihydroxy-13-(hydroxymethyl)-10-isopropenyl-3-methyl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-dien-7-carboxylat [German] [ACD/IUPAC Name]
plumarellic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 210.6±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.72
ACD/KOC (pH 5.5): 238.52
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.72
ACD/KOC (pH 7.4): 238.50
Polar Surface Area: 116 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 299.0±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-014  (Modified Grain method)
    Subcooled liquid VP: 2.56E-012 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):  599
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1465
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5997
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5101
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 14.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  24.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.7242 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.731250 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.826 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    :  155.5
      Log Koc:  2.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.141E+011  hours   (3.392E+010 days)
    Half-Life from Model Lake : 8.881E+012  hours   (3.7E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00702         0.821        1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.14e+003 hr

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