Try beta.chemspider
- Double-bond stereo
(2E)-2-Cyano-3-{3-ethoxy-4-[(4-methyl-2-oxido-1,2,5-oxadiazol-3-yl)methoxy]phenyl}acrylamide
CCOc1cc(ccc1OCc2c(no[n+]2[O-])C)/C=C(\C#N)/C(=O)N
InChI=1S/C16H16N4O5/c1-3-23-15-7-11(6-12(8-17)16(18)21)4-5-14(15)24-9-13-10(2)19-25-20(13)22/h4-7H,3,9H2,1-2H3,(H2,18,21)/b12-6+
LMUBTPGGVVGLOG-WUXMJOGZSA-N
CSID:680119, http://www.chemspider.com/Chemical-Structure.680119.html (accessed 11:07, May 11, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.88 (Adapted Stein & Brown method) Melting Pt (deg C): 240.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-013 (Modified Grain method) Subcooled liquid VP: 8.32E-011 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): 326.2 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3367e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.474E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4188 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1083 (months ) Biowin4 (Primary Survey Model) : 3.5754 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3399 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1683 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): 1.11E-008 Pa (8.32E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 270 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5012 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.169 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) 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 : 1570 Log Koc: 3.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.239 (BCF = 1.735) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 5.47E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.987E+012 hours (8.281E+010 days) Half-Life from Model Lake : 2.168E+013 hours (9.034E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 9.4e-005 6.19 1000 Water 40.1 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 0.0909 1.3e+004 0 Persistence Time: 1.36e+003 hr
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