Methyl 14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate
CCC12CCCN3C1c4c(c5ccccc5n4C(C2)(C(=O)OC)O)CC3
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
RXPRRQLKFXBCSJ-UHFFFAOYSA-N
CSID:5466, http://www.chemspider.com/Chemical-Structure.5466.html (accessed 13:16, Apr 18, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.74 (Adapted Stein & Brown method) Melting Pt (deg C): 188.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) Subcooled liquid VP: 7.11E-009 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): 133.3 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1323.3 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 : 2.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.863E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -6.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0254 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6222 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6824 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1809 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0057 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): 9.48E-007 Pa (7.11E-009 mm Hg) Log Koa (Koawin est ): 10.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16 Octanol/air (Koa) model: 0.00293 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.19 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2473 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 786.1 Log Koc: 2.895 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.688 (BCF = 48.74) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 2.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.272E+005 hours (1.78E+004 days) Half-Life from Model Lake : 4.661E+006 hours (1.942E+005 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.00338 0.266 1000 Water 9.25 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 0.337 3.89e+004 0 Persistence Time: 3.72e+003 hr
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