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- Double-bond stereo
Methyl (2Z)-2-cyano-3-(1H-indol-3-yl)acrylate
COC(=O)/C(=C\c1c[nH]c2c1cccc2)/C#N
InChI=1S/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3/b9-6-
JRKWEDQGUNBTEE-TWGQIWQCSA-N
CSID:1414292, http://www.chemspider.com/Chemical-Structure.1414292.html (accessed 13:12, Jul 1, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.44 (Adapted Stein & Brown method) Melting Pt (deg C): 146.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-007 (Modified Grain method) Subcooled liquid VP: 8.11E-006 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): 100.8 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1454.5 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 : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1210 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7570 (weeks ) Biowin4 (Primary Survey Model) : 3.6851 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5022 Biowin6 (MITI Non-Linear Model): 0.3370 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3777 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): 0.00108 Pa (8.11E-006 mm Hg) Log Koa (Koawin est ): 12.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00277 Octanol/air (Koa) model: 1.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0911 Mackay model : 0.182 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.8681 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 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): 0.136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 961.5 Log Koc: 2.983 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.315 (BCF = 20.67) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.794E+008 hours (2.414E+007 days) Half-Life from Model Lake : 6.32E+009 hours (2.633E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 3.05e-005 1.7 1000 Water 18.1 360 1000 Soil 81.8 720 1000 Sediment 0.153 3.24e+003 0 Persistence Time: 760 hr
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