- 2 of 2 defined stereocentres
(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-yl methylcarbamate
C[C@@]12CCN(O[C@@H]1N(c3c2cc(cc3)OC(=O)NC)C)C
InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1
CNBHDDBNEKKMJH-ZFWWWQNUSA-N
CSID:59143, http://www.chemspider.com/Chemical-Structure.59143.html (accessed 04:17, Apr 19, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.54 (Adapted Stein & Brown method) Melting Pt (deg C): 156.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-006 (Modified Grain method) MP (exp database): 129 deg C Subcooled liquid VP: 2.6E-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): 213.8 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16005 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 : 5.58E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.250E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -10.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2992 Biowin2 (Non-Linear Model) : 0.0169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0417 (months ) Biowin4 (Primary Survey Model) : 3.1796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1371 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3782 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): 0.00347 Pa (2.6E-005 mm Hg) Log Koa (Koawin est ): 12.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000865 Octanol/air (Koa) model: 1.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0303 Mackay model : 0.0647 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.2102 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0475 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 327.5 Log Koc: 2.515 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.216E-002 L/mol-sec Kb Half-Life at pH 8: 1.806 years Kb Half-Life at pH 7: 18.059 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.931 (BCF = 8.539) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 5.58E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+009 hours (7.462E+007 days) Half-Life from Model Lake : 1.954E+010 hours (8.141E+008 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 3.86e-006 1.19 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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