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- Double-bond stereo
Ethyl (2E)-2-cyano-3-(1H-pyrrol-2-yl)acrylate
CCOC(=O)/C(=C/c1ccc[nH]1)/C#N
InChI=1S/C10H10N2O2/c1-2-14-10(13)8(7-11)6-9-4-3-5-12-9/h3-6,12H,2H2,1H3/b8-6+
JJTFAXVYCAUFPP-SOFGYWHQSA-N
CSID:4781751, http://www.chemspider.com/Chemical-Structure.4781751.html (accessed 19:40, Jul 3, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.04 (Adapted Stein & Brown method) Melting Pt (deg C): 102.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-005 (Modified Grain method) Subcooled liquid VP: 0.000215 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): 596 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -9.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1382 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8367 (weeks ) Biowin4 (Primary Survey Model) : 3.7371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6423 Biowin6 (MITI Non-Linear Model): 0.6348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5945 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0287 Pa (0.000215 mm Hg) Log Koa (Koawin est ): 11.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000105 Octanol/air (Koa) model: 0.0248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00377 Mackay model : 0.0083 Octanol/air (Koa) model: 0.665 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9453 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 156.4 Log Koc: 2.194 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.788 (BCF = 6.137) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.92E+007 hours (1.633E+006 days) Half-Life from Model Lake : 4.276E+008 hours (1.782E+007 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.000401 2.31 1000 Water 23.6 360 1000 Soil 76.3 720 1000 Sediment 0.0775 3.24e+003 0 Persistence Time: 701 hr
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