Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)c5ccccc5N3)C(=O)OC
InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
FNGGIPWAZSFKCN-ACRUOGEOSA-N
CSID:19292, http://www.chemspider.com/Chemical-Structure.19292.html (accessed 23:51, May 9, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.73 (Adapted Stein & Brown method) Melting Pt (deg C): 180.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-008 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 101.3 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -9.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0453 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7819 (months ) Biowin4 (Primary Survey Model) : 2.8880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1345 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1157 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): 0.000185 Pa (1.39E-006 mm Hg) Log Koa (Koawin est ): 13.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0162 Octanol/air (Koa) model: 5.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.369 Mackay model : 0.564 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.2554 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs 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 Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.208E+004 Log Koc: 4.506 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 = 1.893 (BCF = 78.16) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.007E+008 hours (1.67E+007 days) Half-Life from Model Lake : 4.371E+009 hours (1.821E+008 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 2.32e-005 1.32 1000 Water 9.47 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.587 1.3e+004 0 Persistence Time: 2.8e+003 hr
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