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- Double-bond stereo
(2E)-3-(2-Chlorophenyl)-1-[4-(4-nitrophenyl)-1-piperazinyl]-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])Cl
InChI=1S/C19H18ClN3O3/c20-18-4-2-1-3-15(18)5-10-19(24)22-13-11-21(12-14-22)16-6-8-17(9-7-16)23(25)26/h1-10H,11-14H2/b10-5+
SJOAFGQCQCXCKP-BJMVGYQFSA-N
CSID:4507722, http://www.chemspider.com/Chemical-Structure.4507722.html (accessed 07:21, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.58 (Adapted Stein & Brown method) Melting Pt (deg C): 215.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-010 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 1.344 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.334E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -12.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0880 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6923 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3766 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8135 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): 2.49E-006 Pa (1.87E-008 mm Hg) Log Koa (Koawin est ): 16.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 1.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.1343 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.7943 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.462 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.761E+004 Log Koc: 4.575 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 = 2.132 (BCF = 135.5) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.462E+011 hours (1.859E+010 days) Half-Life from Model Lake : 4.868E+012 hours (2.028E+011 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 3.02e-007 2.7 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.801 3.89e+004 0 Persistence Time: 7.81e+003 hr
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