Try beta.chemspider
- Double-bond stereo
(2E)-1-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-(4-fluorophenyl)-2-propen-1-one
Cc1cccc(c1C)N2CCN(CC2)C(=O)/C=C/c3ccc(cc3)F
InChI=1S/C21H23FN2O/c1-16-4-3-5-20(17(16)2)23-12-14-24(15-13-23)21(25)11-8-18-6-9-19(22)10-7-18/h3-11H,12-15H2,1-2H3/b11-8+
AUIQSALSKZJIAB-DHZHZOJOSA-N
CSID:647882, http://www.chemspider.com/Chemical-Structure.647882.html (accessed 07:38, Apr 24, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.73 (Adapted Stein & Brown method) Melting Pt (deg C): 188.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-009 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 1.022 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.542E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1093 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5856 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8453 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): 5.61E-005 Pa (4.21E-007 mm Hg) Log Koa (Koawin est ): 14.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0534 Octanol/air (Koa) model: 158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.81 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.8004 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 268.4604 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.973 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.686 Min (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 = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.733E+004 Log Koc: 4.941 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 = 2.773 (BCF = 593.3) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.757E+008 hours (3.649E+007 days) Half-Life from Model Lake : 9.553E+009 hours (3.98E+008 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 7.14e-006 0.931 1000 Water 3.57 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.56 3.89e+004 0 Persistence Time: 8.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight