Try beta.chemspider
- 3 of 3 defined stereocentres
4-Amino-5-chloro-2-methoxy-N-[(2S,6R,9aR)-6-methyloctahydro-2H-quinolizin-2-yl]benzamide
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)c3cc(c(cc3OC)N)Cl
InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)/t11-,12+,13-/m1/s1
IDNZRSXQOGDYGG-FRRDWIJNSA-N
CSID:441798, http://www.chemspider.com/Chemical-Structure.441798.html (accessed 21:13, Apr 26, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.70 (Adapted Stein & Brown method) Melting Pt (deg C): 219.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-010 (Modified Grain method) Subcooled liquid VP: 1.23E-008 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): 10.93 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1100 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.448E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -14.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3007 Biowin2 (Non-Linear Model) : 0.0394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7129 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0609 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0762 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2605 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): 1.64E-006 Pa (1.23E-008 mm Hg) Log Koa (Koawin est ): 17.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83 Octanol/air (Koa) model: 1.85E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.7672 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.395 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4132 Log Koc: 3.616 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 = 1.772 (BCF = 59.21) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 5.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.08E+013 hours (8.667E+011 days) Half-Life from Model Lake : 2.269E+014 hours (9.455E+012 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 1.07e-008 0.88 1000 Water 5.73 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.28 3.89e+004 0 Persistence Time: 7.04e+003 hr
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