Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (5alpha,19alpha)-16-hydroxy-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
CC[C@]12CC(=C3[C@]4([C@H]1N(CC4)CC=C2)c5ccc(cc5N3)O)C(=O)OC
InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21+/m0/s1
FXUFRJQCBVSCRZ-PCCBWWKXSA-N
CSID:4573677, http://www.chemspider.com/Chemical-Structure.4573677.html (accessed 15:30, Jun 16, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.57 (Adapted Stein & Brown method) Melting Pt (deg C): 196.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-010 (Modified Grain method) Subcooled liquid VP: 2.91E-008 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): 416.2 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.014E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -13.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0629 Biowin2 (Non-Linear Model) : 0.0101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8029 (months ) Biowin4 (Primary Survey Model) : 2.9046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1429 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9396 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): 3.88E-006 Pa (2.91E-008 mm Hg) Log Koa (Koawin est ): 16.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.773 Octanol/air (Koa) model: 7.46E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.2201 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.900 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.196E+004 Log Koc: 4.716 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.253 (BCF = 17.9) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.94E+012 hours (1.642E+011 days) Half-Life from Model Lake : 4.298E+013 hours (1.791E+012 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 6.48e-008 0.747 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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