Try beta.chemspider
- 8 of 8 defined stereocentres
(2S,7aS,12aR,14S,19aS,19bR,24aR,24bR)-2,14-Dimethyltetracosahydro-1H,5H,8H,13H-quinolizino[1',9':9,10,11]cyclohexadeca[1,2,3-ij]quinolizine-1,13-dione
O=C2[C@@H](C)CN1CCC[C@H]4[C@@H]1[C@H]2CCCCC[C@@H]3[C@H]5N(CCC3)C[C@@H](C(=O)[C@@H]5CCCCC4)C
InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
OCNVVYBTRKWBCO-YPSHWTPOSA-N
CSID:9973270, http://www.chemspider.com/Chemical-Structure.9973270.html (accessed 06:28, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.78 (Adapted Stein & Brown method) Melting Pt (deg C): 240.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-012 (Modified Grain method) Subcooled liquid VP: 8.65E-010 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): 0.1893 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.338E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1266 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6043 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5481 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1671 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.1012 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): 1.15E-007 Pa (8.65E-010 mm Hg) Log Koa (Koawin est ): 17.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26 Octanol/air (Koa) model: 4.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.3956 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.340 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.023E+005 Log Koc: 5.480 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 = 3.603 (BCF = 4011) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 5.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.424E+010 hours (1.01E+009 days) Half-Life from Model Lake : 2.645E+011 hours (1.102E+010 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0001 0.811 1000 Water 1.82 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.13e+004 hr
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