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- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (16S,19E)-1,16-cyclocoryn-19-en-17-oate
C/C=C\1/CN2CCc3c4ccccc4n5c3[C@@H]2C[C@H]1[C@H]5C(=O)OC
InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17+,19+/m1/s1
NTMOAQDHNZYZMZ-WEEWNGNTSA-N
CSID:4532234, http://www.chemspider.com/Chemical-Structure.4532234.html (accessed 09:15, Apr 23, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.59 (Adapted Stein & Brown method) Melting Pt (deg C): 172.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 144 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.84 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 : 6.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.182E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -7.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3577 Biowin2 (Non-Linear Model) : 0.1261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1173 (months ) Biowin4 (Primary Survey Model) : 3.0355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0832 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1179 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 10.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 0.0181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.8653 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9594 Log Koc: 3.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.831 (BCF = 67.71) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 6.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+006 hours (6.77E+004 days) Half-Life from Model Lake : 1.773E+007 hours (7.386E+005 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.00233 0.177 1000 Water 12 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.609 1.3e+004 0 Persistence Time: 2.08e+003 hr
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