Try beta.chemspider
- Double-bond stereo
4-{[(2E)-3-(2-Chloro-6-fluorophenyl)-2-propenoyl]amino}benzamide
c1cc(c(c(c1)Cl)/C=C/C(=O)Nc2ccc(cc2)C(=O)N)F
InChI=1S/C16H12ClFN2O2/c17-13-2-1-3-14(18)12(13)8-9-15(21)20-11-6-4-10(5-7-11)16(19)22/h1-9H,(H2,19,22)(H,20,21)/b9-8+
CBVIJZKTEOQBNX-CMDGGOBGSA-N
CSID:4669494, http://www.chemspider.com/Chemical-Structure.4669494.html (accessed 06:40, May 5, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.74 (Adapted Stein & Brown method) Melting Pt (deg C): 227.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-011 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 49.63 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.265E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -11.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0237 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7728 (months ) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5170 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): 5.39E-007 Pa (4.04E-009 mm Hg) Log Koa (Koawin est ): 14.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57 Octanol/air (Koa) model: 34.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2419 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.9019 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.062 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.978 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2523 Log Koc: 3.402 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 = 1.359 (BCF = 22.84) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 8.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.273E+010 hours (5.305E+008 days) Half-Life from Model Lake : 1.389E+011 hours (5.787E+009 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.000149 3.56 1000 Water 12.9 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.155 1.3e+004 0 Persistence Time: 2.49e+003 hr
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