- 9 of 9 defined stereocentres
(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-Furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione
O=C4[C@@]6(C)[C@@]72O[C@@H]7C(=O)O[C@@H](c1ccoc1)[C@]2(C)CC[C@@H]6[C@]35COC(=O)C[C@@H]5OC([C@@H]3C4)(C)C CopyCopied
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 CopyCopied
KBDSLGBFQAGHBE-MSGMIQHVSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(furan-3-yl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione
(4aS,6aR,8aR,8bR,9aS,12S,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyldecahydrooxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(1H,6H,8aH)-trione
1180-71-8 [RN]
1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,8,10(6H,9aH)-trione, 12-(3-furanyl)decahydro-6,6,8a,12a-tetramethyl-, (4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-
8-(3-Furyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4',3':3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione
Evodine
Limonin [Wiki]
Limonoic Acid Di-d-lactone
Limonoic acid di-δ-lactone
7,16-Dioxo-7,16-dideoxylimondiol
Citrolimonin
Dictamnolactone
Evodin
Limonoate D-ring-lactone
limonoic acid 3,19:16,17-dilactone
Limonoic acid, di-δ-lactone
Obaculactone
リモニン [Japanese]
AIDS002683 [DBID]
AIDS-002683 [DBID]
AIDS093234 [DBID]
AIDS-093234 [DBID]
C03514 [DBID]
CHEBI:16226 [DBID]
D00173 [DBID]
KBio3_001983 [DBID]
KBioGR_001659 [DBID]
NSC36508 [DBID]
SDCCGMLS-0066837.P001 [DBID]
SPBio_001776 [DBID]
Spectrum2_001728 [DBID]
Spectrum3_001012 [DBID]
Spectrum4_001140 [DBID]
Data supplied by datasources and users.
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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.68 (Adapted Stein & Brown method) Melting Pt (deg C): 256.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-014 (Modified Grain method) MP (exp database): 298 deg C Subcooled liquid VP: 1.08E-010 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): 270.2 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -13.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7356 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3394 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6235 Biowin6 (MITI Non-Linear Model): 0.1010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4115 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 14.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.4420 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 559.8 Log Koc: 2.748 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 = 0.500 (BCF = 3.162) log Kow used: 0.72 (estimated) Volatilization from Water: Henry LC: 2.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.98E+012 hours (2.075E+011 days) Half-Life from Model Lake : 5.433E+013 hours (2.264E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000103 1.7 1000 Water 50.1 4.32e+003 1000 Soil 49.8 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.61e+003 hr
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