Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (14beta)-14,15-dihydroeburnamenine-14-carboxylate
O=C(OC)[C@H]3n1c4c(c2ccccc12)CCN5CCC[C@@](C3)(CC)[C@H]45
InChI=1S/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,21+/m0/s1
BOAFIDYFQWIRTC-HFSMHLIXSA-N
CSID:8535236, http://www.chemspider.com/Chemical-Structure.8535236.html (accessed 15:46, May 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.58 (Adapted Stein & Brown method) Melting Pt (deg C): 175.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-008 (Modified Grain method) Subcooled liquid VP: 2.77E-006 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): 34.67 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.867 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 : 8.28E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.890E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1661 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8697 (months ) Biowin4 (Primary Survey Model) : 2.8590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1733 Biowin6 (MITI Non-Linear Model): 0.0185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6321 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): 0.000369 Pa (2.77E-006 mm Hg) Log Koa (Koawin est ): 11.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00812 Octanol/air (Koa) model: 0.0575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.394 Octanol/air (Koa) model: 0.822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.0343 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 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): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.681E+004 Log Koc: 4.225 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.302 (BCF = 200.5) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 8.28E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.301E+006 hours (5.42E+004 days) Half-Life from Model Lake : 1.419E+007 hours (5.913E+005 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.00316 0.265 1000 Water 10.7 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 2.51 1.3e+004 0 Persistence Time: 2.21e+003 hr
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