Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (14beta,16alpha)-14-hydroxy-14,15-dihydroeburnamenine-14-carboxylate
CC[C@@]12CCCN3[C@H]1c4c(c5ccccc5n4[C@](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/t18-,20-,21-/m0/s1
RXPRRQLKFXBCSJ-JBACZVJFSA-N
CSID:10246433, http://www.chemspider.com/Chemical-Structure.10246433.html (accessed 08:05, Apr 27, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.69 (Adapted Stein & Brown method) Melting Pt (deg C): 197.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) MP (exp database): 231.5 deg C Subcooled liquid VP: 1.79E-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): 61.79 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.34 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 : 1.99E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.076E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -10.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2345 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8022 (months ) Biowin4 (Primary Survey Model) : 2.9019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1681 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9390 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): 2.39E-007 Pa (1.79E-009 mm Hg) Log Koa (Koawin est ): 13.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.6 Octanol/air (Koa) model: 9.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.5739 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.668 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.253E+004 Log Koc: 4.098 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 = 1.989 (BCF = 97.48) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.99E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.539E+008 hours (2.308E+007 days) Half-Life from Model Lake : 6.043E+009 hours (2.518E+008 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0101 0.989 1000 Water 11 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.927 1.3e+004 0 Persistence Time: 2.23e+003 hr
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