Try beta.chemspider
- 3 of 4 defined stereocentres
(3aS,5aS,9bS)-5a,9-Dimethyl-3-[(4-methyl-1-piperidinyl)methyl]-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
CC1CCN(CC1)CC2[C@@H]3CC[C@]4(C=CC(=O)C(=C4[C@H]3OC2=O)C)C
InChI=1S/C21H29NO3/c1-13-6-10-22(11-7-13)12-16-15-4-8-21(3)9-5-17(23)14(2)18(21)19(15)25-20(16)24/h5,9,13,15-16,19H,4,6-8,10-12H2,1-3H3/t15-,16?,19-,21-/m0/s1
ZJROUBPRRNRLJU-DWCLARIGSA-N
CSID:17461795, http://www.chemspider.com/Chemical-Structure.17461795.html (accessed 04:57, May 6, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.13 (Adapted Stein & Brown method) Melting Pt (deg C): 195.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-009 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 302.8 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.224E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -8.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3758 Biowin2 (Non-Linear Model) : 0.1008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0910 (months ) Biowin4 (Primary Survey Model) : 3.1175 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3657 Biowin6 (MITI Non-Linear Model): 0.0429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7151 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): 2.32E-005 Pa (1.74E-007 mm Hg) Log Koa (Koawin est ): 11.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.129 Octanol/air (Koa) model: 0.0966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2261 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.035E+004 Log Koc: 4.015 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 = 1.426 (BCF = 26.69) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.031E+007 hours (1.263E+006 days) Half-Life from Model Lake : 3.306E+008 hours (1.378E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.0014 1.1 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.18 1.3e+004 0 Persistence Time: 2.48e+003 hr
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