ChemSpider 2D Image | pinusolide | C21H30O4

pinusolide

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID142040
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1S,4aR,5S,8aR)-1,4a-Diméthyl-6-méthylène-5-[2-(2-oxo-2,5-dihydro-3-furanyl)éthyl]décahydro-1-naphtalènecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S,4aR,5S,8aR)- [ACD/Index Name]
Methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylate [ACD/IUPAC Name]
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylate
Methyl-(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylen-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalincarboxylat [German] [ACD/IUPAC Name]
pinusolide
1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methyl ester, (1S-(1α,4aα,5α,8aβ))-
1-Naphthalenecarboxylic acid, 5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-, methylester, (1S-(1α,4aα,5α,8aβ))-
31685-80-0 [RN]
Indol-3-carbinol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 465.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 228.5±25.2 °C
Index of Refraction: 1.524
Molar Refractivity: 96.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1657.49
ACD/KOC (pH 5.5): 7015.86
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1657.49
ACD/KOC (pH 7.4): 7015.86
Polar Surface Area: 53 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 313.8±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  0.2962
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.879E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -4.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5631
   Biowin2 (Non-Linear Model)     :   0.9428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7660
   Biowin6 (MITI Non-Linear Model):   0.5931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5372
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 9.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.000446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.0344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2316 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.965E+004
      Log Koc:  4.293 

 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 = 3.215 (BCF = 1639)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      674.6  hours   (28.11 days)
    Half-Life from Model Lake :       7516  hours   (313.1 days)

 Removal In Wastewater Treatment:
    Total removal:              80.09  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0442          1.43         1000       
   Water     10.8            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  29.5            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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