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ChemSpider 2D Image | 6§-isovaleroxylabda-8,13-dien-7a,15-diol | C25H42O4

6§-isovaleroxylabda-8,13-dien-7a,15-diol

  • Molecular FormulaC25H42O4
  • Average mass406.599 Da
  • Monoisotopic mass406.308319 Da
  • ChemSpider ID9048491
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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(1S,2S,4aS,8aS)-2-Hydroxy-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl 3-methylbutanoate [ACD/IUPAC Name]
(1S,2S,4aS,8aS)-2-Hydroxy-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,2S,4aS,8aS)-2-hydroxy-4-[(3E)-5-hydroxy-3-méthyl-3-pentén-1-yl]-3,4a,8,8-tétraméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
6§-isovaleroxylabda-8,13-dien-7a,15-diol
6β-isovaleryloxylabda- 8,13-diene-7α,15-diol
Butanoic acid, 3-methyl-, (1S,2S,4aS,8aS)-1,2,4a,5,6,7,8,8a-octahydro-2-hydroxy-4-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-3,4a,8,8-tetramethyl-1-naphthalenyl ester [ACD/Index Name]
(+)-b-isovaleryloxylabda-8,13-diene-7a,15-diol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 497.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 155.5±22.2 °C
Index of Refraction: 1.519
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19160.46
ACD/KOC (pH 5.5): 40451.32
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19160.44
ACD/KOC (pH 7.4): 40451.27
Polar Surface Area: 67 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 388.1±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-012  (Modified Grain method)
    Subcooled liquid VP: 2.47E-010 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):  0.003125
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.763E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6777
   Biowin2 (Non-Linear Model)     :   0.5259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5563
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3291
 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):  3.29E-008 Pa (2.47E-010 mm Hg)
  Log Koa (Koawin est  ): 12.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.1 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4943 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.059372 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.123 Min
   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    :  2629
      Log Koc:  3.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.912E-004  L/mol-sec
  Kb Half-Life at pH 8:      56.143  years  
  Kb Half-Life at pH 7:     561.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.665 (BCF = 4.624e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.002E+004  hours   (1668 days)
    Half-Life from Model Lake : 4.368E+005  hours   (1.82E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00376         0.238        1000       
   Water     2.17            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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