Try beta.chemspider
- Double-bond stereo
5-{[(2E)-3-(4-Bromophenyl)-2-propenoyl]amino}-4-cyano-N,N-diethyl-3-methyl-2-thiophenecarboxamide
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)/C=C/c2ccc(cc2)Br)C#N)C
InChI=1S/C20H20BrN3O2S/c1-4-24(5-2)20(26)18-13(3)16(12-22)19(27-18)23-17(25)11-8-14-6-9-15(21)10-7-14/h6-11H,4-5H2,1-3H3,(H,23,25)/b11-8+
ZPALRTVEYDKVEE-DHZHZOJOSA-N
CSID:873320, http://www.chemspider.com/Chemical-Structure.873320.html (accessed 16:29, Apr 24, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.82 (Adapted Stein & Brown method) Melting Pt (deg C): 265.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-014 (Modified Grain method) Subcooled liquid VP: 3.21E-011 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): 0.2409 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -13.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2067 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8111 (months ) Biowin4 (Primary Survey Model) : 3.3274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0623 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3074 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): 4.28E-009 Pa (3.21E-011 mm Hg) Log Koa (Koawin est ): 17.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 701 Octanol/air (Koa) model: 4.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.0452 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.7052 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.036 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.953 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 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 : 5322 Log Koc: 3.726 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 = 2.500 (BCF = 316.4) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 1.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.65E+011 hours (2.771E+010 days) Half-Life from Model Lake : 7.255E+012 hours (3.023E+011 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.000434 3.52 1000 Water 8.3 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.67 1.3e+004 0 Persistence Time: 2.96e+003 hr
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