- 14 of 14 defined stereocentres
(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
O=C6O[C@@H]7[C@]25C(=C/[C@H]([C@@H]1[C@@H]3/C(=C(/C)[C@@H]12)[C@H]4OC(=O)[C@H]([C@@H]4CC[C@@]3(O)C)C)[C@H]5[C@](O)(C)CC[C@H]7[C@@H]6C)\C CopyCopied
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18-,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 CopyCopied
PZHWYURJZAPXAN-JAJHBKHXSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(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
1362-42-1 [RN]
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
アブシンチン [Japanese]
C09286 [DBID]
CHEBI:2366 [DBID]
NSC 407315 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
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
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