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- Double-bond stereo
- 2 of 2 defined stereocentres
(1R,9aR)-Octahydro-2H-quinolizin-1-ylmethyl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)OC[C@@H]2CCCN3[C@@H]2CCCC3
InChI=1S/C19H25NO2/c21-19(12-11-16-7-2-1-3-8-16)22-15-17-9-6-14-20-13-5-4-10-18(17)20/h1-3,7-8,11-12,17-18H,4-6,9-10,13-15H2/b12-11+/t17-,18+/m0/s1
ZSWODZQPBXFMTI-AAIOHFERSA-N
CSID:10048185, http://www.chemspider.com/Chemical-Structure.10048185.html (accessed 14:35, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.86 (Adapted Stein & Brown method) Melting Pt (deg C): 138.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method) Subcooled liquid VP: 1.55E-005 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): 14.04 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.537 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 : 2.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.115E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -6.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7020 Biowin2 (Non-Linear Model) : 0.9178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4449 (weeks-months) Biowin4 (Primary Survey Model) : 3.3616 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3461 Biowin6 (MITI Non-Linear Model): 0.1163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2081 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): 0.00207 Pa (1.55E-005 mm Hg) Log Koa (Koawin est ): 11.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00145 Octanol/air (Koa) model: 0.0883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0498 Mackay model : 0.104 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.7504 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.4104 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.446 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.404 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): 0.0769 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.995E+004 Log Koc: 4.699 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 = 2.864 (BCF = 731.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.493E+005 hours (1.456E+004 days) Half-Life from Model Lake : 3.811E+006 hours (1.588E+005 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.017 2.6 1000 Water 10.5 900 1000 Soil 79 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 1.83e+003 hr
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