- Double-bond stereo
- 2 of 2 defined stereocentres
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl (2E)-3-(2-methoxyphenyl)acrylate
COc1ccccc1/C=C/C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3
InChI=1S/C20H27NO3/c1-23-19-10-3-2-7-16(19)11-12-20(22)24-15-17-8-6-14-21-13-5-4-9-18(17)21/h2-3,7,10-12,17-18H,4-6,8-9,13-15H2,1H3/b12-11+/t17-,18+/m0/s1
VWQUVTOLQIBAKW-AAIOHFERSA-N
CSID:4894486, http://www.chemspider.com/Chemical-Structure.4894486.html (accessed 11:42, Apr 19, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.51 (Adapted Stein & Brown method) Melting Pt (deg C): 153.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-007 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 7.965 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.222 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 : 1.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -8.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6915 Biowin2 (Non-Linear Model) : 0.9195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2984 (weeks-months) Biowin4 (Primary Survey Model) : 3.3905 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4442 Biowin6 (MITI Non-Linear Model): 0.1581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2324 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): 0.000549 Pa (4.12E-006 mm Hg) Log Koa (Koawin est ): 12.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00546 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.165 Mackay model : 0.304 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.9640 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.6240 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.189 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.160 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.63E+004 Log Koc: 4.560 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec Kb Half-Life at pH 8: 3.556 years Kb Half-Life at pH 7: 35.562 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.927 (BCF = 844.5) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 1.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.178E+006 hours (2.574E+005 days) Half-Life from Model Lake : 6.74E+007 hours (2.808E+006 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00138 2.18 1000 Water 9.44 900 1000 Soil 79.2 1.8e+003 1000 Sediment 11.4 8.1e+003 0 Persistence Time: 2.05e+003 hr
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