ChemSpider 2D Image | (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0~1,16~.0~2,14~.0~4,13~.0~5,9~.0~20,24~]hexacosa-3,25-diene-7,22-dione | C30H40O6

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

  • Molecular FormulaC30H40O6
  • Average mass496.635 Da
  • Monoisotopic mass496.282501 Da
  • ChemSpider ID66277
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-dien-7,22-dion [German] [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-Dihydroxy-3,8,12,17,21,25-hexaméthyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diène-7,22-dione [French] [ACD/IUPAC Name]
2H-7,13b-Ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S ,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)- [ACD/Index Name]
(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione
(3S,3aS,6S,6aR,6bS,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-2H-7,13b-ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11H)-dione
2H-7,13b-ethenofuro[2'',3'':4',5']azuleno[1',2':2,3]azuleno[4,5-b]furan-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-
Absinthin
Absinthin (VAN) (8CI)
absynthin
More...

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

C09286 [DBID]
CHEBI:2366 [DBID]
NSC 407315 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 230.8±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.58
ACD/KOC (pH 5.5): 882.84
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.58
ACD/KOC (pH 7.4): 882.84
Polar Surface Area: 93 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 382.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-018  (Modified Grain method)
    Subcooled liquid VP: 2.69E-015 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):  1.121
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3077
   Biowin2 (Non-Linear Model)     :   0.2584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3494
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4200
 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):  3.59E-013 Pa (2.69E-015 mm Hg)
  Log Koa (Koawin est  ): 13.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+006 
       Octanol/air (Koa) model:  4.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6486 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   127.393753 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.954 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8296
      Log Koc:  3.919 

 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 = 1.849 (BCF = 70.58)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.762E+008  hours   (1.984E+007 days)
    Half-Life from Model Lake : 5.195E+009  hours   (2.165E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00216         0.18         1000       
   Water     8.19            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.526           3.89e+004    0          
     Persistence Time: 3.97e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form