ChemSpider 2D Image | Guanacastepene E | C22H32O5

Guanacastepene E

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID9842696
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,5aR,7aR,8R,9R,10aS,10bR)-3-Hydroxy-8-isopropyl-5a,7a-dimethyl-10-oxo-3,4,5,5a,6,7,7a,8,9,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-9-yl acetate [ACD/IUPAC Name]
(3S,5aR,7aR,8R,9R,10aS,10bR)-3-Hydroxy-8-isopropyl-5a,7a-dimethyl-10-oxo-3,4,5,5a,6,7,7a,8,9,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-9-yl-acetat [German] [ACD/IUPAC Name]
10H-Azuleno[4,5,6-cd]isobenzofuran-10-one, 9-(acetyloxy)-2,3,4,5,5a,6,7,7a,8,9,10a,10b-dodecahydro-3-hydroxy-5a,7a-dimethyl-8-(1-methylethyl)-, (3S,5aR,7aR,8R,9R,10aS,10bR)- [ACD/Index Name]
Acétate de (3S,5aR,7aR,8R,9R,10aS,10bR)-3-hydroxy-8-isopropyl-5a,7a-diméthyl-10-oxo-3,4,5,5a,6,7,7a,8,9,10,10a,10b-dodécahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulén-9-yle [French] [ACD/IUPAC Name]
Guanacastepene E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.9±6.0 kJ/mol
Flash Point: 169.5±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.57
ACD/KOC (pH 5.5): 1230.06
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.57
ACD/KOC (pH 7.4): 1230.06
Polar Surface Area: 73 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 315.7±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  13.29
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1928
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2120  (months      )
   Biowin4 (Primary Survey Model) :   3.3241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4636
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1434
 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):  6.45E-007 Pa (4.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9926 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.97
      Log Koc:  1.982 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+008  hours   (3.074E+007 days)
    Half-Life from Model Lake : 8.048E+009  hours   (3.353E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00152         0.414        1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.91            1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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