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- Double-bond stereo
2-(Butyl{4-[(E)-(2,6-dicyano-4-nitrophenyl)diazenyl]-3-methylphenyl}amino)ethyl acetate
CCCCN(CCOC(=O)C)c1ccc(c(c1)C)/N=N/c2c(cc(cc2C#N)[N+](=O)[O-])C#N
InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3/b27-26+
ARSKJXYLLONUAJ-CYYJNZCTSA-N
CSID:145595, http://www.chemspider.com/Chemical-Structure.145595.html (accessed 04:23, Apr 27, 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) = 5.83 Log Kow (Exper. database match) = 5.50 Exper. Ref: Baughman,GL & Weber,EJ (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.80 (Adapted Stein & Brown method) Melting Pt (deg C): 255.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) MP (exp database): 151 deg C Subcooled liquid VP: 1.21E-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): 0.006149 log Kow used: 5.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.000593 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) Water Sol (Exper. database match) = 0.00059 mg/L ( deg C) Exper. Ref: YEN,C ET AL. (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034368 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991) Wat Sol (Exper. database match) = 0.00 Exper. Ref: YEN,C ET AL. (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.037E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (exp database) Log Kaw used: -13.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7332 Biowin2 (Non-Linear Model) : 0.3723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0506 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4768 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 19.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 2.7E+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 = 177.7289 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 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 : 2.031E+004 Log Koc: 4.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec Kb Half-Life at pH 8: 50.094 days Kb Half-Life at pH 7: 1.371 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 5.50 (expkow database) Volatilization from Water: Henry LC: 7.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.764E+012 hours (7.349E+010 days) Half-Life from Model Lake : 1.924E+013 hours (8.017E+011 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 6.5e-007 1.44 1000 Water 1.97 4.32e+003 1000 Soil 70.9 8.64e+003 1000 Sediment 27.1 3.89e+004 0 Persistence Time: 1.11e+004 hr
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