- Double-bond stereo
Methyl (19Z)-akuammilan-17-oate
C/C=C/1\CN2CCC34c5ccccc5N=C3C2CC1C4C(=O)OC
InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3+
LITYYRLWHAQJQS-KGVSQERTSA-N
CSID:4481906, http://www.chemspider.com/Chemical-Structure.4481906.html (accessed 08:44, Apr 18, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.57 (Adapted Stein & Brown method) Melting Pt (deg C): 171.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) Subcooled liquid VP: 4.34E-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): 56.86 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.361 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 : 6.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.923E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -7.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3790 Biowin2 (Non-Linear Model) : 0.1921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1600 (months ) Biowin4 (Primary Survey Model) : 3.1701 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2356 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3772 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): 0.000579 Pa (4.34E-006 mm Hg) Log Koa (Koawin est ): 11.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00518 Octanol/air (Koa) model: 0.0575 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.293 Octanol/air (Koa) model: 0.822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.3029 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.925E+004 Log Koc: 4.466 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 = 2.195 (BCF = 156.6) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 6.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+006 hours (7.288E+004 days) Half-Life from Model Lake : 1.908E+007 hours (7.951E+005 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.0028 0.464 1000 Water 9.86 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 1.63 1.3e+004 0 Persistence Time: 2.49e+003 hr
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