Try beta.chemspider
- 3 of 4 defined stereocentres
(3aR,8aR,9aR)-3-[(3,3-Dimethyl-1-piperidinyl)methyl]-5,8a-dimethyl-3a,7,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(3H)-one
CC1=CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3CN4CCCC(C4)(C)C)C
InChI=1S/C22H33NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h7,11,16-17,19H,5-6,8-10,12-14H2,1-4H3/t16-,17?,19-,22-/m1/s1
MWMPYXXDHZQTTO-MLIYGGRHSA-N
CSID:17462325, http://www.chemspider.com/Chemical-Structure.17462325.html (accessed 06:13, Jun 13, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.88 (Adapted Stein & Brown method) Melting Pt (deg C): 175.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-008 (Modified Grain method) Subcooled liquid VP: 8.27E-007 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): 7.616 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9741 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 : 3.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.341E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -4.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1851 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9012 (months ) Biowin4 (Primary Survey Model) : 2.9862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3232 Biowin6 (MITI Non-Linear Model): 0.0409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8965 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): 0.00011 Pa (8.27E-007 mm Hg) Log Koa (Koawin est ): 9.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0272 Octanol/air (Koa) model: 0.000719 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.496 Mackay model : 0.685 Octanol/air (Koa) model: 0.0544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 370.9571 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.760 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.592E+005 Log Koc: 5.202 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 = 2.868 (BCF = 738.2) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 3.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3050 hours (127.1 days) Half-Life from Model Lake : 3.343E+004 hours (1393 days) Removal In Wastewater Treatment: Total removal: 62.66 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00268 0.105 1000 Water 11.3 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 15 1.3e+004 0 Persistence Time: 1.88e+003 hr
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