Try beta.chemspider
- 7 of 7 defined stereocentres
[(2'S,3S,3'S,4a'S,5S,5'R,8a'S)-3'-Acetoxy-5'-(chloromethyl)-5-(3-furyl)-5'-hydroxy-2'-methyl-2,4'-dioxooctahydro-2'H-spiro[furan-3,1'-naphthalen]-4a'(5'H)-yl]methyl acetate
O=C(O[C@@H]4C(=O)[C@]1([C@](O)(CCC[C@@H]1[C@]3(C(=O)O[C@H](c2ccoc2)C3)[C@@H]4C)CCl)COC(=O)C)C
InChI=1S/C24H29ClO9/c1-13-19(33-15(3)27)20(28)24(12-32-14(2)26)18(5-4-7-22(24,30)11-25)23(13)9-17(34-21(23)29)16-6-8-31-10-16/h6,8,10,13,17-19,30H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,19+,22+,23-,24+/m1/s1
KXXIJSYFLOAMAL-GLKDLLASSA-N
CSID:9974126, http://www.chemspider.com/Chemical-Structure.9974126.html (accessed 16:17, Jul 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.42 (Adapted Stein & Brown method) Melting Pt (deg C): 250.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-015 (Modified Grain method) Subcooled liquid VP: 6.06E-013 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): 117 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.207E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -15.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3772 Biowin2 (Non-Linear Model) : 0.6715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6896 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2345 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8178 Biowin6 (MITI Non-Linear Model): 0.2703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8592 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): 8.08E-011 Pa (6.06E-013 mm Hg) Log Koa (Koawin est ): 16.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+004 Octanol/air (Koa) model: 2.19E+004 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 = 137.8090 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 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 : 5783 Log Koc: 3.762 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 = 0.487 (BCF = 3.068) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 9.5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.374E+014 hours (5.724E+012 days) Half-Life from Model Lake : 1.499E+015 hours (6.245E+013 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.000151 1.86 1000 Water 36.3 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 0.0972 3.89e+004 0 Persistence Time: 2.11e+003 hr
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