ChemSpider 2D Image | Methyl (1alpha,7alpha,13alpha,14alpha)-1,7,14-triacetoxypimara-8,15-dien-18-oate | C27H38O8

Methyl (1α,7α,13α,14α)-1,7,14-triacetoxypimara-8,15-dien-18-oate

  • Molecular FormulaC27H38O8
  • Average mass490.586 Da
  • Monoisotopic mass490.256653 Da
  • ChemSpider ID7778843

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1α,7α,13α,14α)-1,7,14-Triacétoxypimara-8,15-dién-18-oate de méthyle [French] [ACD/IUPAC Name]
1-Phenanthrenecarboxylic acid, 4,8,9-tris(acetyloxy)-7-ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, (1R,4S,4aS,7R,8S,9R,10aR)- [ACD/Index Name]
Methyl (1α,7α,13α,14α)-1,7,14-triacetoxypimara-8,15-dien-18-oate [ACD/IUPAC Name]
Methyl-(1α,7α,13α,14α)-1,7,14-triacetoxypimara-8,15-dien-18-oat [German] [ACD/IUPAC Name]
(1S,2R,4bS,5S,8R,8aR,10R)-8-(methoxycarbonyl)-2,4b,8-trimethyl-2-vinyl-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthrene-1,5,10-triyl triacetate
234078-37-6 [RN]
methyl (1R,4S,4aS,7R,8S,9R,10aR)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
Methyl 1a,7a,14a-triacetoxy-8,15-isopimaredien-18-oate

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

ZINC08382397 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 220.3±30.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 127.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7753.91
    ACD/KOC (pH 5.5): 21169.46
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7753.91
    ACD/KOC (pH 7.4): 21169.46
    Polar Surface Area: 105 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 417.9±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 7.96E-008 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):  0.006862
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0003
   Biowin6 (MITI Non-Linear Model):   0.5574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6990
 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):  1.06E-005 Pa (7.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8889 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.234371 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.213 Min
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.367E+006
      Log Koc:  6.640 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.575E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.901  days   
  Kb Half-Life at pH 7:       2.899  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.879 (BCF = 7572)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.266E+007  hours   (1.777E+006 days)
    Half-Life from Model Lake : 4.654E+008  hours   (1.939E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.000993        0.421        1000       
   Water     2.64            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  48.6            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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