Methyl 18-hydroxy-11-methoxy-14,15-dihydro-14,17-epoxyeburnamenine-14-carboxylate
CCC12CC3(n4c5cc(ccc5c6c4C1N(CC6)CC(C2O3)O)OC)C(=O)OC
InChI=1S/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3
DFVNOPYNGMIZGL-UHFFFAOYSA-N
CSID:263189, http://www.chemspider.com/Chemical-Structure.263189.html (accessed 00:32, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.99 (Adapted Stein & Brown method) Melting Pt (deg C): 216.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-013 (Modified Grain method) Subcooled liquid VP: 1.06E-010 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): 1094 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 421.93 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 : 9.55E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.658E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -17.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1569 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7981 (months ) Biowin4 (Primary Survey Model) : 3.0352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3726 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5507 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): 1.41E-008 Pa (1.06E-010 mm Hg) Log Koa (Koawin est ): 19.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 212 Octanol/air (Koa) model: 3.22E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.5161 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.750 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 912.9 Log Koc: 2.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.620 (BCF = 4.173) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 9.55E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+016 hours (5.099E+014 days) Half-Life from Model Lake : 1.335E+017 hours (5.563E+015 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 9.44e-009 0.925 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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