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- Double-bond stereo
Methyl (19E)-10-hydroxy-1-methyl-1,2-dihydroakuammilan-17-oate
C/C=C\1/CN2CCC34c5cc(ccc5N(C3C2CC1C4C(=O)OC)C)O
InChI=1S/C21H26N2O3/c1-4-12-11-23-8-7-21-15-9-13(24)5-6-16(15)22(2)19(21)17(23)10-14(12)18(21)20(25)26-3/h4-6,9,14,17-19,24H,7-8,10-11H2,1-3H3/b12-4-
XLFPIOODGQLMKH-QCDXTXTGSA-N
CSID:4944945, http://www.chemspider.com/Chemical-Structure.4944945.html (accessed 11:56, Apr 24, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.64 (Adapted Stein & Brown method) Melting Pt (deg C): 188.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 212.3 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.779E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -12.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2743 Biowin2 (Non-Linear Model) : 0.0390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8907 (months ) Biowin4 (Primary Survey Model) : 2.8756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1243 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3161 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): 1.18E-005 Pa (8.87E-008 mm Hg) Log Koa (Koawin est ): 15.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.254 Octanol/air (Koa) model: 989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.5021 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.880 Min 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): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1513 Log Koc: 3.180 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 = 1.506 (BCF = 32.04) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 4.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+011 hours (1.044E+010 days) Half-Life from Model Lake : 2.733E+012 hours (1.139E+011 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 3.13e-007 0.373 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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