Try beta.chemspider
- 5 of 5 defined stereocentres
Methyl (2alpha,3alpha,5alpha,19beta)-aspidofractinine-3-carboxylate
COC(=O)[C@@H]1C[C@]23CCCN4[C@H]2[C@@]5([C@]1(CC3)Nc6c5cccc6)CC4
InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19+,20+,21+/m0/s1
IYLRRIUNGGQRTN-FHKHNKIZSA-N
CSID:10045242, http://www.chemspider.com/Chemical-Structure.10045242.html (accessed 12:57, Apr 25, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.10 (Adapted Stein & Brown method) Melting Pt (deg C): 176.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-008 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 568.4 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.898 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 : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.069E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2302 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5653 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7317 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2253 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6899 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): 0.00032 Pa (2.4E-006 mm Hg) Log Koa (Koawin est ): 12.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00937 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.253 Mackay model : 0.429 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2634 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1304 Log Koc: 3.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.207 (BCF = 16.1) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.285E+008 hours (3.869E+007 days) Half-Life from Model Lake : 1.013E+010 hours (4.221E+008 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 4.94e-006 2.53 1000 Water 12.6 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.63e+003 hr
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