- 9 of 9 defined stereocentres
Methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-2-(3-furyl)-5-hydroxy-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carbo xylate
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4O)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1
CTBHKOAPXBDFPX-PQYHCQQJSA-N
CSID:8680885, http://www.chemspider.com/Chemical-Structure.8680885.html (accessed 18:35, Mar 28, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.60 (Adapted Stein & Brown method) Melting Pt (deg C): 233.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-014 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 28.6 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.496E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -15.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1796 Biowin2 (Non-Linear Model) : 0.0366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7954 (months ) Biowin4 (Primary Survey Model) : 3.1550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5606 Biowin6 (MITI Non-Linear Model): 0.0380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2282 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): 9.84E-010 Pa (7.38E-012 mm Hg) Log Koa (Koawin est ): 17.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.05E+003 Octanol/air (Koa) model: 5.45E+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 = 311.7949 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.699 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.900002 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.563 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 : 481.2 Log Koc: 2.682 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.942E-002 L/mol-sec Kb Half-Life at pH 8: 1.131 years Kb Half-Life at pH 7: 11.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.029 (BCF = 10.69) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 1.96E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.67E+013 hours (2.779E+012 days) Half-Life from Model Lake : 7.276E+014 hours (3.032E+013 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 2.33e-005 0.225 1000 Water 18.3 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 2.14e+003 hr
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