- 5 of 5 defined stereocentres
(3aS,5S,6aR,7aS,12aS)-5-Methyltetradecahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one
C[C@H]1C[C@@H]2CCC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4
InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1
IWSJXTCXZSUCNS-LXFSFDBISA-N
CSID:390906, http://www.chemspider.com/Chemical-Structure.390906.html (accessed 04:33, Apr 20, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.96 (Adapted Stein & Brown method) Melting Pt (deg C): 143.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 79.56 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.859E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -6.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6275 Biowin2 (Non-Linear Model) : 0.4381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3103 (weeks-months) Biowin4 (Primary Survey Model) : 3.3866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2135 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7691 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 9.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.000731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.0553 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.9466 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.267E+004 Log Koc: 4.103 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 = 1.468 (BCF = 29.35) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+005 hours (7278 days) Half-Life from Model Lake : 1.906E+006 hours (7.94E+004 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0262 1.37 1000 Water 16.4 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.253 8.1e+003 0 Persistence Time: 1.34e+003 hr
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