Try beta.chemspider
- Double-bond stereo
(2Z)-N-(4-Chlorophenyl)-3-[(4-chlorophenyl)amino]-2-(3-methyl-1,2-oxazol-5-yl)acrylamide
Cc1cc(on1)/C(=C/Nc2ccc(cc2)Cl)/C(=O)Nc3ccc(cc3)Cl
InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-
VMAKIACTLSBBIY-BOPFTXTBSA-N
CSID:13136236, http://www.chemspider.com/Chemical-Structure.13136236.html (accessed 13:52, May 16, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.23 (Adapted Stein & Brown method) Melting Pt (deg C): 232.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method) Subcooled liquid VP: 2.31E-009 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): 1.42 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.857E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -14.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2289 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6640 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3400 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1183 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): 3.08E-007 Pa (2.31E-009 mm Hg) Log Koa (Koawin est ): 18.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74 Octanol/air (Koa) model: 5.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.6296 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.956 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.645E+005 Log Koc: 5.562 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 = 2.371 (BCF = 235) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.049E+013 hours (4.37E+011 days) Half-Life from Model Lake : 1.144E+014 hours (4.767E+012 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 1.1e-007 3.01 1000 Water 4.06 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.7 3.89e+004 0 Persistence Time: 8.11e+003 hr
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