- Double-bond stereo
({(Z)-[3-(Diethylamino)-1-phenylpropylidene]amino}oxy)[(4-methoxyphenyl)amino]methanone
CCN(CC)CC/C(=N/OC(=O)Nc1ccc(cc1)OC)/c2ccccc2
InChI=1S/C21H27N3O3/c1-4-24(5-2)16-15-20(17-9-7-6-8-10-17)23-27-21(25)22-18-11-13-19(26-3)14-12-18/h6-14H,4-5,15-16H2,1-3H3,(H,22,25)/b23-20-
XPHBRTNHVJSEQD-ATJXCDBQSA-N
CSID:4514617, http://www.chemspider.com/Chemical-Structure.4514617.html (accessed 03:58, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.90 (Adapted Stein & Brown method) Melting Pt (deg C): 174.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-009 (Modified Grain method) Subcooled liquid VP: 2.79E-007 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): 0.7013 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.483E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -10.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.3981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0918 (months ) Biowin4 (Primary Survey Model) : 3.1087 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8362 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): 3.72E-005 Pa (2.79E-007 mm Hg) Log Koa (Koawin est ): 15.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0806 Octanol/air (Koa) model: 687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.866 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.8289 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8050 Log Koc: 3.906 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.499E-002 L/mol-sec Kb Half-Life at pH 8: 84.447 days Kb Half-Life at pH 7: 2.312 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.751 (BCF = 564.2) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 2.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.263E+009 hours (1.776E+008 days) Half-Life from Model Lake : 4.65E+010 hours (1.938E+009 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 5.61e-006 1.86 1000 Water 7.72 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.28 1.3e+004 0 Persistence Time: 3.08e+003 hr
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