- 3 of 5 defined stereocentres
(3aR,8aR,9aR)-3-({[2-(1H-Imidazol-5-yl)ethyl]amino}methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
C[C@]12CCCC(=C)C1C[C@H]3[C@@H](C2)OC(=O)C3CNCCc4cnc[nH]4
InChI=1S/C20H29N3O2/c1-13-4-3-6-20(2)9-18-15(8-17(13)20)16(19(24)25-18)11-21-7-5-14-10-22-12-23-14/h10,12,15-18,21H,1,3-9,11H2,2H3,(H,22,23)/t15-,16?,17?,18-,20-/m1/s1
LIPXWZPIPQPEAZ-MQCWRJJISA-N
CSID:17463860, http://www.chemspider.com/Chemical-Structure.17463860.html (accessed 05:00, Mar 29, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.06 (Adapted Stein & Brown method) Melting Pt (deg C): 233.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.95E-009 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): 806.7 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.162E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -9.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7828 Biowin2 (Non-Linear Model) : 0.8980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3178 (weeks-months) Biowin4 (Primary Survey Model) : 3.4025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3557 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0786 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): 2.6E-007 Pa (1.95E-009 mm Hg) Log Koa (Koawin est ): 11.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 0.164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.1730 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.288E+004 Log Koc: 4.517 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 = 1.043 (BCF = 11.03) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 6.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.624E+008 hours (6.768E+006 days) Half-Life from Model Lake : 1.772E+009 hours (7.383E+007 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.0227 1.01 1000 Water 21.9 900 1000 Soil 78 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.18e+003 hr
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