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- Double-bond stereo
4-[(E)-(4-Azidophenyl)diazenyl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamide
c1cc(ccc1C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)/N=N/c3ccc(cc3)N=[N+]=[N-]
InChI=1S/C23H23N7O5/c24-29-28-19-11-9-18(10-12-19)27-26-17-7-5-16(6-8-17)23(34)25-15-3-1-2-4-22(33)35-30-20(31)13-14-21(30)32/h5-12H,1-4,13-15H2,(H,25,34)/b27-26+
NCPFFLPCPDCXFP-CYYJNZCTSA-N
CSID:2301435, http://www.chemspider.com/Chemical-Structure.2301435.html (accessed 23:10, Jun 15, 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) = -4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 917.52 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-023 (Modified Grain method) Subcooled liquid VP: 1.83E-019 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): 4.899e+004 log Kow used: -4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.588E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.03 (KowWin est) Log Kaw used: -24.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4881 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7872 (months ) Biowin4 (Primary Survey Model) : 3.3100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2876 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0430 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): 2.44E-017 Pa (1.83E-019 mm Hg) Log Koa (Koawin est ): 20.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+011 Octanol/air (Koa) model: 8.39E+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 = 33.7353 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.805 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 : 256.9 Log Koc: 2.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.047E+003 L/mol-sec Kb Half-Life at pH 8: 1.639 minutes Kb Half-Life at pH 7: 16.392 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -4.03 (estimated) Volatilization from Water: Henry LC: 6.67E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.92E+023 hours (8E+021 days) Half-Life from Model Lake : 2.095E+024 hours (8.728E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.2e-006 7.61 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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