- Double-bond stereo
(2E)-3-(1H-Indol-3-yl)acrylonitrile
C1=CC=C2C(=C1)C(=CN2)/C=C/C#N
InChI=1S/C11H8N2/c12-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-6,8,13H/b4-3+
GQCABHQDRZQIOP-ONEGZZNKSA-N
CSID:10597836, http://www.chemspider.com/Chemical-Structure.10597836.html (accessed 09:25, Sep 22, 2023)
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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.23 (Adapted Stein & Brown method) Melting Pt (deg C): 111.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method) Subcooled liquid VP: 0.000105 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): 812 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 601.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-009 atm-m3/mole Group Method: 8.88E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.061E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -7.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9745 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7451 (weeks-months) Biowin4 (Primary Survey Model) : 3.5399 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3369 Biowin6 (MITI Non-Linear Model): 0.1918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2119 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 9.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.000472 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.0364 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8081 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 155.0241 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.834 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2052 Log Koc: 3.312 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 = 0.763 (BCF = 5.796) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 8.88E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.551E+005 hours (3.563E+004 days) Half-Life from Model Lake : 9.328E+006 hours (3.887E+005 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.00818 1.66 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 1.29e+003 hr
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