Try beta.chemspider
- Double-bond stereo
(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(2-chlorophenyl)-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4)Cl
InChI=1S/C21H21ClN2O3/c22-18-4-2-1-3-17(18)6-8-21(25)24-11-9-23(10-12-24)14-16-5-7-19-20(13-16)27-15-26-19/h1-8,13H,9-12,14-15H2/b8-6+
NYAFUNLQYDWRAV-SOFGYWHQSA-N
CSID:1128317, http://www.chemspider.com/Chemical-Structure.1128317.html (accessed 15:07, Jun 14, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.49 (Adapted Stein & Brown method) Melting Pt (deg C): 214.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-008 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): 59.56 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2018.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.718E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -12.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3079 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8157 (months ) Biowin4 (Primary Survey Model) : 3.0251 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1701 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0468 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): 2.81E-006 Pa (2.11E-008 mm Hg) Log Koa (Koawin est ): 14.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 415.2797 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 417.9397 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 18.544 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 18.426 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.690000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.740000 E-17 cm3/molecule-sec [Trans-] Half-Life = 154.372 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 140.565 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2865 Log Koc: 3.457 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 = 0.927 (BCF = 8.453) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 4.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.788E+011 hours (1.162E+010 days) Half-Life from Model Lake : 3.041E+012 hours (1.267E+011 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 1.69e-006 0.498 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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