- Double-bond stereo
(2E)-3-(2-Thienyl)acrylonitrile
c1cc(sc1)/C=C/C#N
InChI=1S/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
CONLQGNBFRQUBX-HNQUOIGGSA-N
CSID:4576042, http://www.chemspider.com/Chemical-Structure.4576042.html (accessed 10:47, Sep 24, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.70 (Adapted Stein & Brown method) Melting Pt (deg C): 50.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00847 (Modified Grain method) Subcooled liquid VP: 0.0145 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): 1825 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4319.7 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 : 3.35E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.255E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -3.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9902 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8181 (weeks ) Biowin4 (Primary Survey Model) : 3.5875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4187 Biowin6 (MITI Non-Linear Model): 0.3262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4027 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): 1.93 Pa (0.0145 mm Hg) Log Koa (Koawin est ): 5.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-006 Octanol/air (Koa) model: 8.18E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-005 Mackay model : 0.000124 Octanol/air (Koa) model: 6.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9837 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 19.1997 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 7.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.685 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): 9.01E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 181 Log Koc: 2.258 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 = 0.577 (BCF = 3.777) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 3.35E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 204.4 hours (8.516 days) Half-Life from Model Lake : 2327 hours (96.97 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.49 13.9 1000 Water 36 360 1000 Soil 62.4 720 1000 Sediment 0.0943 3.24e+003 0 Persistence Time: 392 hr
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