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- Double-bond stereo
Ethyl 4-{(E)-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylidene]amino}benzoate
CCOC(=O)c1ccc(cc1)/N=C/C=C2OC(C(O2)(C)C)(C)C
InChI=1S/C18H23NO4/c1-6-21-16(20)13-7-9-14(10-8-13)19-12-11-15-22-17(2,3)18(4,5)23-15/h7-12H,6H2,1-5H3/b19-12+
VAFQLPIICOOQRD-XDHOZWIPSA-N
CSID:811209, http://www.chemspider.com/Chemical-Structure.811209.html (accessed 08:03, May 21, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.22 (Adapted Stein & Brown method) Melting Pt (deg C): 138.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method) Subcooled liquid VP: 1.6E-005 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): 16.41 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.901E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -4.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2920 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1964 (months ) Biowin4 (Primary Survey Model) : 3.2924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2897 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1680 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): 0.00213 Pa (1.6E-005 mm Hg) Log Koa (Koawin est ): 7.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00141 Octanol/air (Koa) model: 1.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0483 Mackay model : 0.101 Octanol/air (Koa) model: 0.00105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8501 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 317.3 Log Koc: 2.501 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.799 (BCF = 62.98) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 8.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1288 hours (53.67 days) Half-Life from Model Lake : 1.42E+004 hours (591.7 days) Removal In Wastewater Treatment: Total removal: 8.52 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0192 0.614 1000 Water 15.3 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.701 1.3e+004 0 Persistence Time: 1.55e+003 hr
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