- Double-bond stereo
N-{(1Z)-1-[5-(3-Nitrophenyl)-2-furyl]-3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]-1-propen-2-yl}benzamide
c1ccc(cc1)C(=O)N/C(=C\c2ccc(o2)c3cccc(c3)[N+](=O)[O-])/C(=O)NCC4CCCO4
InChI=1S/C25H23N3O6/c29-24(17-6-2-1-3-7-17)27-22(25(30)26-16-21-10-5-13-33-21)15-20-11-12-23(34-20)18-8-4-9-19(14-18)28(31)32/h1-4,6-9,11-12,14-15,21H,5,10,13,16H2,(H,26,30)(H,27,29)/b22-15-
RTVXTEXVIGKRLB-JCMHNJIXSA-N
CSID:12235334, http://www.chemspider.com/Chemical-Structure.12235334.html (accessed 13:59, Apr 20, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.57 (Adapted Stein & Brown method) Melting Pt (deg C): 315.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-017 (Modified Grain method) Subcooled liquid VP: 4.68E-014 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): 0.2223 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.053 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.883E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -16.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4238 Biowin2 (Non-Linear Model) : 0.0911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9147 (months ) Biowin4 (Primary Survey Model) : 3.4796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3760 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9707 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): 6.24E-012 Pa (4.68E-014 mm Hg) Log Koa (Koawin est ): 20.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E+005 Octanol/air (Koa) model: 4.51E+007 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 = 104.1902 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 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 : 1.723E+005 Log Koc: 5.236 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 = 2.333 (BCF = 215.2) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+015 hours (4.518E+013 days) Half-Life from Model Lake : 1.183E+016 hours (4.928E+014 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000258 2.07 1000 Water 8.59 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.9e+003 hr
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