Try beta.chemspider
- 4 of 4 defined stereocentres
(12aS,19bR,24aS,24bR)-7,19-Dimethoxy-2,3,6,9,10,11,12,12a,14,15,17,18,19b,20,21,22,23,24,24a,24b-icosahydro-1H,5H,8H,13H-quinolizino[1',9':9,10,11]cyclohexadeca[1,2,3-ij]quinolizine
O(\C1=C3\[C@@H]5N(CC1)CCC[C@@H]5CCCCCC/2=C(\OC)CCN4[C@@H]\2[C@@H](CCCCC3)CCC4)C
InChI=1S/C30H50N2O2/c1-33-27-17-21-31-19-9-13-23-11-6-4-8-16-26-28(34-2)18-22-32-20-10-14-24(30(26)32)12-5-3-7-15-25(27)29(23)31/h23-24,29-30H,3-22H2,1-2H3/t23-,24-,29+,30+/m0/s1
BSRKMGNIWXJYSK-BAAZAXTHSA-N
CSID:8799586, http://www.chemspider.com/Chemical-Structure.8799586.html (accessed 04:33, Jun 1, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.94 (Adapted Stein & Brown method) Melting Pt (deg C): 226.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-011 (Modified Grain method) Subcooled liquid VP: 4.76E-009 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): 0.007025 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.892E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -7.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5818 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6319 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5731 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4099 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2297 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): 6.35E-007 Pa (4.76E-009 mm Hg) Log Koa (Koawin est ): 14.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73 Octanol/air (Koa) model: 57.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.5507 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.131 Min Ozone Reaction: OVERALL Ozone Rate Constant = 817.009277 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 2.020 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+006 Log Koc: 6.063 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 = 4.449 (BCF = 2.811e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 1.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.686E+005 hours (2.786E+004 days) Half-Life from Model Lake : 7.294E+006 hours (3.039E+005 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000147 0.0321 1000 Water 0.806 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.5 3.89e+004 0 Persistence Time: 1.05e+004 hr
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