3-Imino-2-[5'-(4-pyridinyl)-2,2'-bithiophen-5-yl]acrylonitrile
c1cc(sc1c2ccncc2)c3ccc(s3)C(=C=N)C#N
InChI=1S/C16H9N3S2/c17-9-12(10-18)14-2-4-16(21-14)15-3-1-13(20-15)11-5-7-19-8-6-11/h1-8,17H
FSCWJMDDJDEWDN-UHFFFAOYSA-N
CSID:13103419, http://www.chemspider.com/Chemical-Structure.13103419.html (accessed 07:59, Apr 19, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.00 (Adapted Stein & Brown method) Melting Pt (deg C): 220.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 3.318 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.727 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.008E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7536 Biowin2 (Non-Linear Model) : 0.8388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2233 (months ) Biowin4 (Primary Survey Model) : 3.3203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0984 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7137 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.6354 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.813 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): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.021E+005 Log Koc: 5.009 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 = 2.239 (BCF = 173.5) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.018E+008 hours (4.243E+006 days) Half-Life from Model Lake : 1.111E+009 hours (4.628E+007 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00575 5.51 1000 Water 8.92 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.71 1.3e+004 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight