Try beta.chemspider
- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(4-phenyl-1-piperazinyl)-2-propen-1-one
c1ccc(cc1)N2CCN(CC2)C(=O)/C=C/c3ccc4c(c3)OCO4
InChI=1S/C20H20N2O3/c23-20(9-7-16-6-8-18-19(14-16)25-15-24-18)22-12-10-21(11-13-22)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+
JLYNFGCGJVUQLS-VQHVLOKHSA-N
CSID:687194, http://www.chemspider.com/Chemical-Structure.687194.html (accessed 13:08, Apr 25, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.20 (Adapted Stein & Brown method) Melting Pt (deg C): 200.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method) Subcooled liquid VP: 1.22E-007 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): 180.9 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6109.5 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 : 2.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.208E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -10.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0257 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1514 (months ) Biowin4 (Primary Survey Model) : 3.2652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0732 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5478 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): 1.63E-005 Pa (1.22E-007 mm Hg) Log Koa (Koawin est ): 12.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.184 Octanol/air (Koa) model: 1.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.937 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 410.4320 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.763 Min 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): 0.903 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 213.3 Log Koc: 2.329 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 = 0.757 (BCF = 5.72) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.835E+009 hours (1.598E+008 days) Half-Life from Model Lake : 4.184E+010 hours (1.743E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 2.26e-005 0.557 1000 Water 25.6 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.79e+003 hr
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