Try beta.chemspider
- Double-bond stereo
N-{(1E)-3-[(2-Furylmethyl)amino]-3-oxo-1-phenyl-1-propen-2-yl}-4-iodobenzamide
c1ccc(cc1)/C=C(\C(=O)NCc2ccco2)/NC(=O)c3ccc(cc3)I
InChI=1S/C21H17IN2O3/c22-17-10-8-16(9-11-17)20(25)24-19(13-15-5-2-1-3-6-15)21(26)23-14-18-7-4-12-27-18/h1-13H,14H2,(H,23,26)(H,24,25)/b19-13+
UDVNGLXDNUCOPC-CPNJWEJPSA-N
CSID:1114182, http://www.chemspider.com/Chemical-Structure.1114182.html (accessed 06:52, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.50 (Adapted Stein & Brown method) Melting Pt (deg C): 275.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-014 (Modified Grain method) Subcooled liquid VP: 9.19E-012 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): 0.1022 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.668E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -11.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3125 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0241 (months ) Biowin4 (Primary Survey Model) : 3.4550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7746 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3075 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): 1.23E-009 Pa (9.19E-012 mm Hg) Log Koa (Koawin est ): 16.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+003 Octanol/air (Koa) model: 6.53E+003 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 = 136.7199 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 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 Reaction With Nitrate Radicals May Be Important! 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 : 2.172E+005 Log Koc: 5.337 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 = 2.927 (BCF = 844.8) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 4.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.696E+010 hours (1.123E+009 days) Half-Life from Model Lake : 2.941E+011 hours (1.225E+010 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.0184 1.64 1000 Water 8.85 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 14.1 1.3e+004 0 Persistence Time: 2.46e+003 hr
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