- Double-bond stereo
4-{(1E)-2-Cyano-3-[(2-furylmethyl)amino]-3-oxo-1-propen-1-yl}phenyl (2E)-3-(4-butoxyphenyl)-2-cyanoacrylate
CCCCOc1ccc(cc1)/C=C(\C#N)/C(=O)Oc2ccc(cc2)/C=C(\C#N)/C(=O)NCc3ccco3
InChI=1S/C29H25N3O5/c1-2-3-14-35-25-10-6-22(7-11-25)17-24(19-31)29(34)37-26-12-8-21(9-13-26)16-23(18-30)28(33)32-20-27-5-4-15-36-27/h4-13,15-17H,2-3,14,20H2,1H3,(H,32,33)/b23-16+,24-17+
WBSBXHWXRHQLMQ-WPHIWBHXSA-N
CSID:12254102, http://www.chemspider.com/Chemical-Structure.12254102.html (accessed 14:12, Apr 18, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.89 (Adapted Stein & Brown method) Melting Pt (deg C): 312.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-017 (Modified Grain method) Subcooled liquid VP: 7.08E-014 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): 0.003084 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.837E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -18.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7503 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2656 (weeks-months) Biowin4 (Primary Survey Model) : 3.7830 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2426 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9054 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): 9.44E-012 Pa (7.08E-014 mm Hg) Log Koa (Koawin est ): 24.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+005 Octanol/air (Koa) model: 6.73E+011 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 = 154.1511 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec Half-Life = 5.457 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 3.917E+006 Log Koc: 6.593 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.237E-002 L/mol-sec Kb Half-Life at pH 8: 358.577 days Kb Half-Life at pH 7: 9.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.925 (BCF = 8411) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 9.12E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.429E+017 hours (5.955E+015 days) Half-Life from Model Lake : 1.559E+018 hours (6.496E+016 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 1.13e-006 1.64 1000 Water 3.24 900 1000 Soil 48.5 1.8e+003 1000 Sediment 48.3 8.1e+003 0 Persistence Time: 3.39e+003 hr
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