ChemSpider 2D Image | (3aR,5aR,6R,9aR)-9a-(3-Hydroxy-1-propen-2-yl)-6-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dione | C20H28O4

(3aR,5aR,6R,9aR)-9a-(3-Hydroxy-1-propen-2-yl)-6-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dione

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID8557554

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,5aR,6R,9aR)-9a-(3-Hydroxy-1-propen-2-yl)-6-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dion [German] [ACD/IUPAC Name]
(3aR,5aR,6R,9aR)-9a-(3-Hydroxy-1-propen-2-yl)-6-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dione [ACD/IUPAC Name]
(3aR,5aR,6R,9aR)-9a-(3-Hydroxy-1-propén-2-yl)-6-isopropyl-3a,5a-diméthyl-3,3a,4,5,5a,6,7,9a-octahydroazuléno[5,6-b]furane-2,8-dione [French] [ACD/IUPAC Name]
Azuleno[5,6-b]furan-2,8-dione, 3,3a,4,5,5a,6,7,9a-octahydro-9a-[1-(hydroxymethyl)ethenyl]-3a,5a-dimethyl-6-(1-methylethyl)-, (3aR,5aR,6R,9aR)- [ACD/Index Name]
Lepistol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.0±6.0 kJ/mol
Flash Point: 175.7±23.6 °C
Index of Refraction: 1.543
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.19
ACD/KOC (pH 5.5): 606.43
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.19
ACD/KOC (pH 7.4): 606.43
Polar Surface Area: 64 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 289.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  127
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3772
   Biowin2 (Non-Linear Model)     :   0.1055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1059  (months      )
   Biowin4 (Primary Survey Model) :   3.2440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6589
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3732
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 11.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0056 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.4
      Log Koc:  2.446 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.472E+007  hours   (3.53E+006 days)
    Half-Life from Model Lake : 9.242E+008  hours   (3.851E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0145          1.61         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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