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{4-[(2-Cyano-3-thienyl)methoxy]benzylidene}malononitrile
c1cc(ccc1C=C(C#N)C#N)OCc2ccsc2C#N
InChI=1S/C16H9N3OS/c17-8-13(9-18)7-12-1-3-15(4-2-12)20-11-14-5-6-21-16(14)10-19/h1-7H,11H2
RLGNFKSOSQGBCK-UHFFFAOYSA-N
CSID:2021788, http://www.chemspider.com/Chemical-Structure.2021788.html (accessed 02:48, Jul 4, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.75 (Adapted Stein & Brown method) Melting Pt (deg C): 206.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-010 (Modified Grain method) Subcooled liquid VP: 5.93E-008 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): 12.02 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -10.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6618 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2501 (weeks-months) Biowin4 (Primary Survey Model) : 3.3089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2554 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3607 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): 7.91E-006 Pa (5.93E-008 mm Hg) Log Koa (Koawin est ): 14.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.379 Octanol/air (Koa) model: 32.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.3205 E-12 cm3/molecule-sec Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.971 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.005250 E-17 cm3/molecule-sec Half-Life = 218.285 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.181E+004 Log Koc: 4.714 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 = 1.820 (BCF = 66.04) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 3.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.905E+009 hours (1.21E+008 days) Half-Life from Model Lake : 3.169E+010 hours (1.32E+009 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 5.52e-005 7.93 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.508 8.1e+003 0 Persistence Time: 1.82e+003 hr
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