- 8 of 8 defined stereocentres
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethyl-10H-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
O=C1OC[C@]14[C@@]2(O)[C@H](O)C[C@H]([C@]23C[C@@H](OC(=O)[C@@H]3O)[C@@]4(O)C)C CopyCopied
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 CopyCopied
GEVWHIDSUOMVRI-QWNPAUMXSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(-)-Anisatin
(1R,4R,5R,6S,6aR,7R,9R,9aS)-1,5,6a,7-tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethyl-10H-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione [ACD/IUPAC Name]
anisatin
11011-16-8 [RN]
18437-03-1 [RN]
51372-90-8 [RN]
5230-87-5 [RN]
aniasatin
anisatin, 1S-(1α,4β,5β,6β,7β,9α,9aβ)-isomer
C14H18O9
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-β,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-α,5-β,6a-β,7-β-tetrahydroxy-
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R-(1α,4β,5β,6β,6aβ,7β,9α,9aβ))-
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, hexahydro-1,5,6a,7-tetrahydroxy-5,9-dimethyl-, (1R,3'S,4R,5R,6aR,7R,9R,9aS)-
アニサチン [Japanese]
C09294 [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) = -2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.33 (Adapted Stein & Brown method) Melting Pt (deg C): 229.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-015 (Modified Grain method) Subcooled liquid VP: 1.31E-012 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): 1e+006 log Kow used: -2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.620E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.97 (KowWin est) Log Kaw used: -10.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5213 Biowin2 (Non-Linear Model) : 0.8639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2255 (months ) Biowin4 (Primary Survey Model) : 3.4771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1254 Biowin6 (MITI Non-Linear Model): 0.8550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2530 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): 1.75E-010 Pa (1.31E-012 mm Hg) Log Koa (Koawin est ): 7.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+004 Octanol/air (Koa) model: 3.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000251 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3630 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.960 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: -2.97 (estimated) Volatilization from Water: Henry LC: 2.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.175E+008 hours (2.156E+007 days) Half-Life from Model Lake : 5.645E+009 hours (2.352E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.262 5.92 1000 Water 54.1 1.44e+003 1000 Soil 45.5 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 803 hr
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