Try beta.chemspider
- 4 of 6 defined stereocentres
Methyl (2beta,4beta,5alpha,19xi)-4-acetoxy-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate
CC[C@@]12C=CCN3C1C4(CC3)c5ccc(cc5N([C@H]4C([C@@H]2OC(=O)C)(C(=O)OC)O)C)OC
InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19?,20-,21-,23-,24?,25+/m1/s1
CXBGOBGJHGGWIE-ZEVMZYBXSA-N
CSID:20194817, http://www.chemspider.com/Chemical-Structure.20194817.html (accessed 07:44, Apr 23, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.04 (Adapted Stein & Brown method) Melting Pt (deg C): 211.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-012 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 169.2 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 468.56 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 : 1.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.899E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -13.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0477 Biowin2 (Non-Linear Model) : 0.0632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2644 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6863 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4518 Biowin6 (MITI Non-Linear Model): 0.0245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8415 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): 2.85E-008 Pa (2.14E-010 mm Hg) Log Koa (Koawin est ): 15.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 745 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 = 398.9443 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.304 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 127.1 Log Koc: 2.104 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.225E-002 L/mol-sec Kb Half-Life at pH 8: 189.851 days Kb Half-Life at pH 7: 5.198 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.018 (BCF = 10.41) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.141E+011 hours (3.809E+010 days) Half-Life from Model Lake : 9.972E+012 hours (4.155E+011 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 2.9e-005 0.627 1000 Water 17.5 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 3.71e+003 hr
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