Try beta.chemspider
- Charge
- 7 of 7 defined stereocentres
(2R,5S)-2,5-Dimethyl-1-{[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-2-oxododecahydronaphtho[2,3-b]furan-3-yl]methyl}-4-oxopiperidinium
C[C@@H]1CC(=O)[C@H](C[NH+]1C[C@@H]2[C@H]3C[C@H]4C(=C)CCC[C@@]4(C[C@H]3OC2=O)C)C
InChI=1S/C22H33NO3/c1-13-6-5-7-22(4)10-20-16(9-18(13)22)17(21(25)26-20)12-23-11-14(2)19(24)8-15(23)3/h14-18,20H,1,5-12H2,2-4H3/p+1/t14-,15+,16+,17+,18-,20+,22+/m0/s1
MIVSQBNBIGTKAZ-YENQFGAYSA-O
CSID:10046900, http://www.chemspider.com/Chemical-Structure.10046900.html (accessed 22:10, May 7, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.07 (Adapted Stein & Brown method) Melting Pt (deg C): 193.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 266.8 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8407 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 : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.964E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3682 Biowin2 (Non-Linear Model) : 0.0820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0555 (months ) Biowin4 (Primary Survey Model) : 3.0943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3626 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7562 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 10.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 0.0226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 0.644 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.4745 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 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): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.677E+004 Log Koc: 4.224 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 = 1.388 (BCF = 24.46) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.163E+006 hours (3.401E+005 days) Half-Life from Model Lake : 8.905E+007 hours (3.71E+006 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 0.0049 0.977 1000 Water 13.4 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.175 1.3e+004 0 Persistence Time: 2.26e+003 hr
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