ChemSpider 2D Image | guanacastepene A | C22H30O5

guanacastepene A

  • Molecular FormulaC22H30O5
  • Average mass374.471 Da
  • Monoisotopic mass374.209320 Da
  • ChemSpider ID8560244

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(1R,2R,6S,8aR,10aR)-2-(Acetyloxy)-1,2,3,6,7,8,8a,9,10,10a-decahydro-6-hydroxy-8a,10a-dimethyl-1-(1-methylethyl)-3-oxobenz[f]azulene-5-carboxaldehyde
(1R,2R,6S,8aR,10aR)-5-Formyl-6-hydroxy-1-isopropyl-8a,10a-dimethyl-3-oxo-1,2,3,6,7,8,8a,9,10,10a-decahydrobenzo[f]azulen-2-yl acetate [ACD/IUPAC Name]
(1R,2R,6S,8aR,10aR)-5-Formyl-6-hydroxy-1-isopropyl-8a,10a-dimethyl-3-oxo-1,2,3,6,7,8,8a,9,10,10a-decahydrobenzo[f]azulen-2-yl-acetat [German] [ACD/IUPAC Name]
263357-41-1 [RN]
Acétate de (1R,2R,6S,8aR,10aR)-5-formyl-6-hydroxy-1-isopropyl-8a,10a-diméthyl-3-oxo-1,2,3,6,7,8,8a,9,10,10a-décahydrobenzo[f]azulén-2-yle [French] [ACD/IUPAC Name]
Benz[f]azulene-5-carboxaldehyde, 2-(acetyloxy)-1,2,3,6,7,8,8a,9,10,10a-decahydro-6-hydroxy-8a,10a-dimethyl-1-(1-methylethyl)-3-oxo-, (1R,2R,6S,8aR,10aR)- [ACD/Index Name]
guanacastepene A
Guanacastepene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 178.1±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.45
ACD/KOC (pH 5.5): 600.45
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.45
ACD/KOC (pH 7.4): 600.45
Polar Surface Area: 81 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 317.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.42E-009 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):  38.6
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -11.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2474  (months      )
   Biowin4 (Primary Survey Model) :   3.5334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8411
   Biowin6 (MITI Non-Linear Model):   0.5309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7960
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  92.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4878 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.5
      Log Koc:  2.019 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.614 (BCF = 41.13)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+010  hours   (7.142E+008 days)
    Half-Life from Model Lake :  1.87E+011  hours   (7.791E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000275        1.86         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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