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- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2-propen-1-one
c1cc2c(cc1/C=C/C(=O)N3CCCCC3)OCO2
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-FNORWQNLSA-N
CSID:556435, http://www.chemspider.com/Chemical-Structure.556435.html (accessed 15:41, Jul 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.08 (Adapted Stein & Brown method) Melting Pt (deg C): 143.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-006 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 1022 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.372E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -7.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1395 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5546 (weeks-months) Biowin4 (Primary Survey Model) : 3.6596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2196 Biowin6 (MITI Non-Linear Model): 0.0614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3340 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): 0.00216 Pa (1.62E-005 mm Hg) Log Koa (Koawin est ): 9.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00139 Octanol/air (Koa) model: 0.000491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0478 Mackay model : 0.1 Octanol/air (Koa) model: 0.0378 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.7484 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 Hrs Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.87 Log Koc: 1.777 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 = 0.483 (BCF = 3.043) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.224E+006 hours (9.265E+004 days) Half-Life from Model Lake : 2.426E+007 hours (1.011E+006 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.00467 0.865 1000 Water 32.7 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.14e+003 hr
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