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Methyl 1-methyl-2,3-didehydroaspidospermidine-3-carboxylate
CCC12CCCN3C1C4(CC3)c5ccccc5N(C4=C(C2)C(=O)OC)C
InChI=1S/C22H28N2O2/c1-4-21-10-7-12-24-13-11-22(20(21)24)16-8-5-6-9-17(16)23(2)18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3
ZGZYTLPCBNDYNE-UHFFFAOYSA-N
Date of deprecation: 18:38, Sep 25, 2015 Reason for deprecation: Deprecate record: 3 undefined stereocentres
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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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.06 (Adapted Stein & Brown method) Melting Pt (deg C): 177.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-008 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 18.12 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.484 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 : 6.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -8.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0245 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6266 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6853 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1871 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0853 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): 0.000271 Pa (2.03E-006 mm Hg) Log Koa (Koawin est ): 12.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 1.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.286 Mackay model : 0.47 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6645 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.481 Hrs 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): 0.378 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.068E+004 Log Koc: 4.609 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 = 2.480 (BCF = 302) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 6.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.759E+007 hours (7.328E+005 days) Half-Life from Model Lake : 1.919E+008 hours (7.994E+006 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000157 2.64 1000 Water 3.94 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.38 3.89e+004 0 Persistence Time: 8.18e+003 hr
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