- 4 of 4 defined stereocentres
[(1R,4aR,5R,8aR)-5-[2-(3-Furyl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylenedecahydro-1-naphthalenyl]methyl acetate
CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCc3ccoc3)CO)C
InChI=1S/C22H32O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-13,19-20,23H,1,4-8,10-11,14-15H2,2-3H3/t19-,20-,21+,22-/m1/s1
IVFPNVDGWGXPMZ-YUMYIRISSA-N
CSID:425795, http://www.chemspider.com/Chemical-Structure.425795.html (accessed 13:06, Nov 28, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.18 (Adapted Stein & Brown method) Melting Pt (deg C): 170.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.1317 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5956 Biowin2 (Non-Linear Model) : 0.5542 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2036 (months ) Biowin4 (Primary Survey Model) : 3.3106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.2518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6852 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): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 12.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 0.948 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.1528 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.737 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.478E+004 Log Koc: 4.394 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.265 (BCF = 1842) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 6.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+005 hours (7483 days) Half-Life from Model Lake : 1.959E+006 hours (8.164E+004 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0159 1.39 1000 Water 3.01 1.44e+003 1000 Soil 38.4 2.88e+003 1000 Sediment 58.6 1.3e+004 0 Persistence Time: 3.83e+003 hr
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