- 5 of 5 defined stereocentres
(4aS,4bR,10aR,10bS,12aR)-10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione
C[C@@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=CC(=O)C=C[C@]34C
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19-/m1/s1
BPEWUONYVDABNZ-NLPXPOPTSA-N
CSID:415181, http://www.chemspider.com/Chemical-Structure.415181.html (accessed 19:16, Dec 9, 2023)
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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.17 (Adapted Stein & Brown method) Melting Pt (deg C): 158.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-008 (Modified Grain method) MP (exp database): 218.5 deg C Subcooled liquid VP: 2.02E-006 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): 199.2 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.433E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -5.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4177 Biowin2 (Non-Linear Model) : 0.2541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2288 (months ) Biowin4 (Primary Survey Model) : 3.3142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5902 Biowin6 (MITI Non-Linear Model): 0.2862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0339 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): 0.000269 Pa (2.02E-006 mm Hg) Log Koa (Koawin est ): 7.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 1.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.287 Mackay model : 0.471 Octanol/air (Koa) model: 0.000965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0170 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4060 Log Koc: 3.609 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 = 0.912 (BCF = 8.161) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 6.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.661E+004 hours (692.1 days) Half-Life from Model Lake : 1.813E+005 hours (7556 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.12 3.55 1000 Water 26.9 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 1.22e+003 hr
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