Try beta.chemspider
- Double-bond stereo
(2E)-4-[(4'-Nitro-4-biphenylyl)amino]-4-oxo-2-butenoic acid
c1cc(ccc1c2ccc(cc2)[N+](=O)[O-])NC(=O)/C=C/C(=O)O
InChI=1S/C16H12N2O5/c19-15(9-10-16(20)21)17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18(22)23/h1-10H,(H,17,19)(H,20,21)/b10-9+
URZIPQUZRRJBQQ-MDZDMXLPSA-N
CSID:594428, http://www.chemspider.com/Chemical-Structure.594428.html (accessed 10:40, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.47 (Adapted Stein & Brown method) Melting Pt (deg C): 239.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-012 (Modified Grain method) Subcooled liquid VP: 9.35E-010 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): 7.314 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -15.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5767 Biowin2 (Non-Linear Model) : 0.3544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6499 (weeks-months) Biowin4 (Primary Survey Model) : 3.8798 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0186 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6696 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): 1.25E-007 Pa (9.35E-010 mm Hg) Log Koa (Koawin est ): 18.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.1 Octanol/air (Koa) model: 2.26E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7058 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 35.6368 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 299.2 Log Koc: 2.476 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 = 0.500 (BCF = 3.162) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 4.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.244E+014 hours (9.351E+012 days) Half-Life from Model Lake : 2.448E+015 hours (1.02E+014 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 5.25e-008 7.23 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.476 8.1e+003 0 Persistence Time: 1.81e+003 hr
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