Try beta.chemspider
- Double-bond stereo
(2E)-3-(3,4-Dichlorophenyl)-N-[2-(4-morpholinyl)ethyl]acrylamide
c1cc(c(cc1/C=C/C(=O)NCCN2CCOCC2)Cl)Cl
InChI=1S/C15H18Cl2N2O2/c16-13-3-1-12(11-14(13)17)2-4-15(20)18-5-6-19-7-9-21-10-8-19/h1-4,11H,5-10H2,(H,18,20)/b4-2+
OTOFRQGFDLTTOY-DUXPYHPUSA-N
CSID:784864, http://www.chemspider.com/Chemical-Structure.784864.html (accessed 01:02, Jul 7, 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): 464.96 (Adapted Stein & Brown method) Melting Pt (deg C): 196.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-009 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 201.9 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.059E-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: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1165 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7407 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9498 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0031 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7299 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 15.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.8297 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.4897 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.696 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): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2798 Log Koc: 3.447 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 = 0.753 (BCF = 5.663) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+011 hours (3.074E+010 days) Half-Life from Model Lake : 8.048E+012 hours (3.353E+011 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 4.7e-008 1.34 1000 Water 26.4 4.32e+003 1000 Soil 73.5 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.73e+003 hr
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