- 2 of 2 defined stereocentres
Ethyl (4aS,10bS)-3-methyl-2,3,4,4a,5,6-hexahydrobenzo[f]isoquinoline-10b(1H)-carboxylate
CCOC(=O)[C@@]12CCN(C[C@H]1CCc3c2cccc3)C
InChI=1S/C17H23NO2/c1-3-20-16(19)17-10-11-18(2)12-14(17)9-8-13-6-4-5-7-15(13)17/h4-7,14H,3,8-12H2,1-2H3/t14-,17+/m1/s1
AYAYHFUDSSAHOG-PBHICJAKSA-N
CSID:169365, http://www.chemspider.com/Chemical-Structure.169365.html (accessed 10:53, Mar 29, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.82 (Adapted Stein & Brown method) Melting Pt (deg C): 123.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000107 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): 169.4 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.959 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 : 6.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -6.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4571 Biowin2 (Non-Linear Model) : 0.4594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1935 (months ) Biowin4 (Primary Survey Model) : 3.1723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3441 Biowin6 (MITI Non-Linear Model): 0.1519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4784 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): 0.0143 Pa (0.000107 mm Hg) Log Koa (Koawin est ): 10.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00021 Octanol/air (Koa) model: 0.00335 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00754 Mackay model : 0.0165 Octanol/air (Koa) model: 0.211 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6920 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.228E+004 Log Koc: 4.089 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.680E-004 L/mol-sec Kb Half-Life at pH 8: 81.939 years Kb Half-Life at pH 7: 819.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.024 (BCF = 105.8) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 6.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.559E+005 hours (6495 days) Half-Life from Model Lake : 1.701E+006 hours (7.086E+004 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.0211 2.48 1000 Water 10.7 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.31e+003 hr
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