ChemSpider 2D Image | (3aR,4R,5aS,6S,9aR)-4-Hydroxy-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 | C20H28O5

(3aR,4R,5aS,6S,9aR)-4-Hydroxy-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 FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID8173478

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4R,5aS,6S,9aR)-4-Hydroxy-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,4R,5aS,6S,9aR)-4-Hydroxy-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,4R,5aS,6S,9aR)-4-Hydroxy-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-4-hydroxy-9a-[1-(hydroxymethyl)ethenyl]-3a,5a-dimethyl-6-(1-methylethyl)-, (3aR,4R,5aS,6S,9aR)- [ACD/Index Name]
(3aR,4R,5aS,6S,9aR)-4-hydroxy-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-(propan-2-yl)-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dione
Tricholomalide C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 189.9±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.60
ACD/KOC (pH 5.5): 162.31
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.60
ACD/KOC (pH 7.4): 162.31
Polar Surface Area: 84 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 287.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 9.45E-011 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):  291.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.408 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 :   4.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -10.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.2233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2305  (months      )
   Biowin4 (Primary Survey Model) :   3.3503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7652
   Biowin6 (MITI Non-Linear Model):   0.4738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0810
 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):  1.26E-008 Pa (9.45E-011 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  238 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0051 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.15
      Log Koc:  1.151 

 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 = 0.506 (BCF = 3.203)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.371E+009  hours   (9.878E+007 days)
    Half-Life from Model Lake : 2.586E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0305          1.53         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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