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- Double-bond stereo
2-[(E)-(4-Isopropylbenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
N#Cc2c3c(sc2\N=C\c1ccc(cc1)C(C)C)CCCC3
InChI=1S/C19H20N2S/c1-13(2)15-9-7-14(8-10-15)12-21-19-17(11-20)16-5-3-4-6-18(16)22-19/h7-10,12-13H,3-6H2,1-2H3/b21-12+
YFWNNPQWTMCUCT-CIAFOILYSA-N
CSID:7860081, http://www.chemspider.com/Chemical-Structure.7860081.html (accessed 13:00, May 11, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.62 (Adapted Stein & Brown method) Melting Pt (deg C): 169.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 9.41E-007 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): 0.04992 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.431E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -2.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9624 Biowin2 (Non-Linear Model) : 0.9792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3603 (weeks-months) Biowin4 (Primary Survey Model) : 3.2690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0407 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2331 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): 0.000125 Pa (9.41E-007 mm Hg) Log Koa (Koawin est ): 8.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0239 Octanol/air (Koa) model: 3.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.463 Mackay model : 0.657 Octanol/air (Koa) model: 0.00314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.0810 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.078 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.545E+005 Log Koc: 5.406 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 = 3.877 (BCF = 7535) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 0.000133 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.523 hours Half-Life from Model Lake : 251.2 hours (10.46 days) Removal In Wastewater Treatment: Total removal: 91.91 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.99 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0328 1.36 1000 Water 4.08 900 1000 Soil 40.8 1.8e+003 1000 Sediment 55.1 8.1e+003 0 Persistence Time: 2.19e+003 hr
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