ChemSpider 2D Image | Angustibalin | C17H20O5

Angustibalin

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID390661

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4S,4aR,7aR,8R,9aR)-4a,8-Dimethyl-3-methylen-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl-acetat [German] [ACD/IUPAC Name]
(3aR,4S,4aR,7aR,8R,9aR)-4a,8-Dimethyl-3-methylene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate [ACD/IUPAC Name]
10180-86-6 [RN]
6-O-acetylhelenalin
Acétate de (3aR,4S,4aR,7aR,8R,9aR)-4a,8-diméthyl-3-méthylène-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-décahydroazuléno[6,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Angustibalin
Azuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4S,4aR,7aR,8R,9aR)- [ACD/Index Name]
(3aR,4S,4aR,7aR,8R,9aR)-4a,8-dimethyl-3-methylidene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl acetate
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
acetic acid [(3aR,5R,5aR,8aR,9S,9aR)-2,8-diketo-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09293 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 207.1±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.55
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.55
Polar Surface Area: 70 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 247.5±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 2.7E-006 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):  1109
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.333E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -8.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7875
   Biowin6 (MITI Non-Linear Model):   0.4076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0019
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.0763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5676 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164
      Log Koc:  2.215 

 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 = 0.219 (BCF = 1.654)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+007  hours   (4.729E+005 days)
    Half-Life from Model Lake : 1.238E+008  hours   (5.159E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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         2.12         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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