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- Double-bond stereo
2-[(2-Cyanoethyl){4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino]ethyl benzoate
c1ccc(cc1)C(=O)OCCN(CCC#N)c2ccc(cc2)/N=N/c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C24H21N5O4/c25-15-4-16-28(17-18-33-24(30)19-5-2-1-3-6-19)22-11-7-20(8-12-22)26-27-21-9-13-23(14-10-21)29(31)32/h1-3,5-14H,4,16-18H2/b27-26+
SCLYXZFZPIKFAH-CYYJNZCTSA-N
CSID:142610, http://www.chemspider.com/Chemical-Structure.142610.html (accessed 11:13, Apr 28, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.12 (Adapted Stein & Brown method) Melting Pt (deg C): 256.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.004606 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.953E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -13.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3936 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5743 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9274 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2056 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1994 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 19.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 9.04E+006 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 = 72.5570 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.807E+004 Log Koc: 4.448 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 3.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.877E+012 hours (1.616E+011 days) Half-Life from Model Lake : 4.23E+013 hours (1.762E+012 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 5.43e-006 3.54 1000 Water 1.65 4.32e+003 1000 Soil 66.7 8.64e+003 1000 Sediment 31.7 3.89e+004 0 Persistence Time: 1.18e+004 hr
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