Try beta.chemspider
- Double-bond stereo
(2E)-N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-nitrophenyl)acrylamide
c1cc(cc(c1)[N+](=O)[O-])/C=C/C(=O)Nc2c(c3c(s2)CCCC3)C#N
InChI=1S/C18H15N3O3S/c19-11-15-14-6-1-2-7-16(14)25-18(15)20-17(22)9-8-12-4-3-5-13(10-12)21(23)24/h3-5,8-10H,1-2,6-7H2,(H,20,22)/b9-8+
ROISWWBADGRWDB-CMDGGOBGSA-N
CSID:943763, http://www.chemspider.com/Chemical-Structure.943763.html (accessed 10:35, Jul 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.71 (Adapted Stein & Brown method) Melting Pt (deg C): 246.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-012 (Modified Grain method) Subcooled liquid VP: 3.78E-010 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): 6.557 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.057E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -10.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7914 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1120 (months ) Biowin4 (Primary Survey Model) : 3.3697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2044 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9547 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): 5.04E-008 Pa (3.78E-010 mm Hg) Log Koa (Koawin est ): 13.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.5 Octanol/air (Koa) model: 7.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.7688 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.4288 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 8.452499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 9.502500 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.254 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.894 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.8E+004 Log Koc: 4.580 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 = 1.374 (BCF = 23.64) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.752E+009 hours (1.147E+008 days) Half-Life from Model Lake : 3.002E+010 hours (1.251E+009 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.00687 1.2 1000 Water 13.7 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.172 1.3e+004 0 Persistence Time: 2.22e+003 hr
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