Try beta.chemspider
- 4 of 7 defined stereocentres
(3aR,4aS,8aR,9aR)-8a-Methyl-5-methylene-3-[(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)methyl]decahydronaphtho[2,3-b]furan-2(3H)-one
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3CN4CC5(CC(C4)(CN(C5)C)C)C
InChI=1S/C25H40N2O2/c1-17-7-6-8-25(4)10-21-18(9-20(17)25)19(22(28)29-21)11-27-15-23(2)12-24(3,16-27)14-26(5)13-23/h18-21H,1,6-16H2,2-5H3/t18-,19?,20+,21-,23?,24?,25-/m1/s1
PFQRJCHPMNQUKS-IXGQWHMTSA-N
CSID:17461560, http://www.chemspider.com/Chemical-Structure.17461560.html (accessed 02:04, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.80 (Adapted Stein & Brown method) Melting Pt (deg C): 202.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-009 (Modified Grain method) Subcooled liquid VP: 9.95E-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): 1.811 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4376 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 : 1.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.871E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -8.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2313 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3081 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4624 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2077 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6261 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): 1.33E-005 Pa (9.95E-008 mm Hg) Log Koa (Koawin est ): 13.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.226 Octanol/air (Koa) model: 5.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.891 Mackay model : 0.948 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.6341 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 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): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.177E+005 Log Koc: 5.791 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 = 3.116 (BCF = 1306) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+007 hours (4.695E+005 days) Half-Life from Model Lake : 1.229E+008 hours (5.122E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.00157 0.962 1000 Water 3.27 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 14.5 3.89e+004 0 Persistence Time: 8.28e+003 hr
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