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- Double-bond stereo
(2Z)-3-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2-propen-1-one
O=C(N1CCCCC1)\C=C/c2ccc3OCOc3c2
InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5-
BLPUOQGPBJPXRL-ALCCZGGFSA-N
CSID:10192697, http://www.chemspider.com/Chemical-Structure.10192697.html (accessed 17:40, Apr 27, 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) = 2.92 Log Kow (Exper. database match) = 2.82 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.49 (Adapted Stein & Brown method) Melting Pt (deg C): 145.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 81.99 log Kow used: 2.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.129E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (exp database) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0981 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4557 (weeks-months) Biowin4 (Primary Survey Model) : 3.8333 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6132 Biowin6 (MITI Non-Linear Model): 0.6005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5292 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 13.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 2.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0753 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.7353 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.815 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): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1725 Log Koc: 3.237 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.471 (BCF = 29.61) log Kow used: 2.82 (expkow database) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.162E+008 hours (2.568E+007 days) Half-Life from Model Lake : 6.722E+009 hours (2.801E+008 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.29e-005 3.3 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 1.74e+003 hr
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