- 5 of 7 defined stereocentres
[(1'R,3R,6'R,7'S,9'R)-2-Formyl-7'-hydroxy-3-methyl-10'-methylene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0~1,6~]dodecan]-3-yl]methyl acetate
CC(=O)OC[C@@]1(CCCC2(C1C=O)COC(=O)[C@@]34[C@@H]2[C@H](C[C@@H](C3)C(=C)C4=O)O)C
InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15-,16?,17+,20-,21?,22+/m0/s1
BUJZGALXYNSLEB-LNMOHGOKSA-N
CSID:109418, http://www.chemspider.com/Chemical-Structure.109418.html (accessed 14:38, Apr 20, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.43 (Adapted Stein & Brown method) Melting Pt (deg C): 229.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-014 (Modified Grain method) Subcooled liquid VP: 1.42E-011 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): 650.8 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.343E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -15.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8018 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1092 (months ) Biowin4 (Primary Survey Model) : 3.5657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3202 Biowin6 (MITI Non-Linear Model): 0.9501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8019 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): 1.89E-009 Pa (1.42E-011 mm Hg) Log Koa (Koawin est ): 16.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E+003 Octanol/air (Koa) model: 1.52E+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 = 105.3641 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 19.09 Log Koc: 1.281 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 = 0.341 (BCF = 2.195) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 8.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.33E+014 hours (5.544E+012 days) Half-Life from Model Lake : 1.451E+015 hours (6.048E+013 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 8.12e-006 2.21 1000 Water 37.7 1.44e+003 1000 Soil 62.2 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.41e+003 hr
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