- 2 of 2 defined stereocentres
(3bR,9bS)-9-Hydroxy-7-isopropyl-6-methoxy-9b-methyl-3b,4,5,9b,10,11-hexahydrophenanthro[1,2-c]furan-1(3H)-one
CC(C)c1cc(c2c(c1OC)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O
InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3/t16-,21-/m0/s1
YQHBJMHUMJXFDN-KKSFZXQISA-N
CSID:117981, http://www.chemspider.com/Chemical-Structure.117981.html (accessed 17:03, Dec 1, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.16 (Adapted Stein & Brown method) Melting Pt (deg C): 200.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-010 (Modified Grain method) Subcooled liquid VP: 1.81E-008 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): 4.445 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.575E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -8.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9318 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2191 (months ) Biowin4 (Primary Survey Model) : 3.4090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4000 Biowin6 (MITI Non-Linear Model): 0.1749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1250 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): 2.41E-006 Pa (1.81E-008 mm Hg) Log Koa (Koawin est ): 12.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 2.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.8886 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.925 Min Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.471E+004 Log Koc: 4.811 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 = 2.249 (BCF = 177.4) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 7.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.424E+007 hours (5.932E+005 days) Half-Life from Model Lake : 1.553E+008 hours (6.471E+006 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00116 0.045 1000 Water 12 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 9.64 1.3e+004 0 Persistence Time: 1.81e+003 hr
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