Try beta.chemspider
- Double-bond stereo
2,4-Dichloro-N-[(1E)-3-(4-methyl-1-piperidinyl)-3-oxo-1-phenyl-1-propen-2-yl]benzamide
CC1CCN(CC1)C(=O)/C(=C\c2ccccc2)/NC(=O)c3ccc(cc3Cl)Cl
InChI=1S/C22H22Cl2N2O2/c1-15-9-11-26(12-10-15)22(28)20(13-16-5-3-2-4-6-16)25-21(27)18-8-7-17(23)14-19(18)24/h2-8,13-15H,9-12H2,1H3,(H,25,27)/b20-13+
YMLBVSRYHUWBBJ-DEDYPNTBSA-N
CSID:4563915, http://www.chemspider.com/Chemical-Structure.4563915.html (accessed 06:58, May 29, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.55 (Adapted Stein & Brown method) Melting Pt (deg C): 250.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.41E-013 (Modified Grain method) Subcooled liquid VP: 2.37E-010 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): 0.0297 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7324 Biowin2 (Non-Linear Model) : 0.5580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7773 (months ) Biowin4 (Primary Survey Model) : 3.3307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1001 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2432 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): 3.16E-008 Pa (2.37E-010 mm Hg) Log Koa (Koawin est ): 15.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.9 Octanol/air (Koa) model: 789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8105 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.259 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.418E+005 Log Koc: 5.383 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 = 3.723 (BCF = 5284) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 4.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.861E+008 hours (1.192E+007 days) Half-Life from Model Lake : 3.122E+009 hours (1.301E+008 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0257 3.36 1000 Water 3.67 1.44e+003 1000 Soil 47.8 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 3.84e+003 hr
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