Try beta.chemspider
- 4 of 5 defined stereocentres
(3aR,5S,8aR,9aR)-3-(1,4'-Bipiperidin-1'-ylmethyl)-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3CN4CCC(CC4)N5CCCCC5)C
InChI=1S/C25H40N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-13-8-19(9-14-26)27-11-4-3-5-12-27/h15,18-21,23H,3-14,16-17H2,1-2H3/t18-,20+,21?,23+,25+/m0/s1
JHZIHHYUBZAJMF-BUGMSTGPSA-N
CSID:17469262, http://www.chemspider.com/Chemical-Structure.17469262.html (accessed 01:40, Jul 4, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.02 (Adapted Stein & Brown method) Melting Pt (deg C): 212.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 6.06 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -8.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1366 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7324 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1371 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0456 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 12.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.5203 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.027 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.073E+006 Log Koc: 6.031 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 = 2.643 (BCF = 439.7) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.605E+006 hours (4.002E+005 days) Half-Life from Model Lake : 1.048E+008 hours (4.366E+006 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.00377 0.659 1000 Water 5.03 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 5.17 3.89e+004 0 Persistence Time: 5.8e+003 hr
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