- Double-bond stereo
(2Z,3E)-5-Methyl-2-[(1-methyl-1H-indol-3-yl)methylene]-3,5-hexadienenitrile
CC(=C)/C=C/C(=C/C1=CN(C2=CC=CC=C21)C)/C#N
InChI=1S/C17H16N2/c1-13(2)8-9-14(11-18)10-15-12-19(3)17-7-5-4-6-16(15)17/h4-10,12H,1H2,2-3H3/b9-8+,14-10-
ULSUVNSFRAUVIX-RBDUQRJVSA-N
CSID:8396048, http://www.chemspider.com/Chemical-Structure.8396048.html (accessed 11:10, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.03 (Adapted Stein & Brown method) Melting Pt (deg C): 133.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-007 (Modified Grain method) Subcooled liquid VP: 8.78E-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): 1.365 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4136 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 : 5.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.690E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -5.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9363 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5680 (weeks-months) Biowin4 (Primary Survey Model) : 3.4243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1179 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1678 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): 0.00117 Pa (8.78E-006 mm Hg) Log Koa (Koawin est ): 10.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00256 Octanol/air (Koa) model: 0.00508 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0847 Mackay model : 0.17 Octanol/air (Koa) model: 0.289 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.5861 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.623500 E-17 cm3/molecule-sec Half-Life = 0.706 Days (at 7E11 mol/cm3) Half-Life = 16.941 Hrs Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.583E+004 Log Koc: 4.747 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 = 2.891 (BCF = 778.5) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 5.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.709E+004 hours (712 days) Half-Life from Model Lake : 1.865E+005 hours (7772 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.0383 1.12 1000 Water 13.9 900 1000 Soil 71.2 1.8e+003 1000 Sediment 14.9 8.1e+003 0 Persistence Time: 1.29e+003 hr
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