Try beta.chemspider
- Double-bond stereo
(2E)-N-[(4-Ethoxy-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)acrylamide
CCOc1ccc(c(c1)[N+](=O)[O-])NC(=S)NC(=O)/C=C/c2ccc(cc2)C
InChI=1S/C19H19N3O4S/c1-3-26-15-9-10-16(17(12-15)22(24)25)20-19(27)21-18(23)11-8-14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H2,20,21,23,27)/b11-8+
IHOWGNSDOKKWMZ-DHZHZOJOSA-N
CSID:4497665, http://www.chemspider.com/Chemical-Structure.4497665.html (accessed 00:59, Jul 6, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.38 (Adapted Stein & Brown method) Melting Pt (deg C): 250.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.51E-013 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 0.2247 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.921E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -11.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8659 Biowin2 (Non-Linear Model) : 0.9621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9364 (months ) Biowin4 (Primary Survey Model) : 3.6027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0125 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5761 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): 3.19E-008 Pa (2.39E-010 mm Hg) Log Koa (Koawin est ): 16.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.1 Octanol/air (Koa) model: 3.72E+003 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 = 40.9467 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.6067 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.135 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.943 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 : 3243 Log Koc: 3.511 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 = 2.757 (BCF = 571.8) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 4.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.304E+010 hours (9.598E+008 days) Half-Life from Model Lake : 2.513E+011 hours (1.047E+010 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.00136 5.06 1000 Water 7.74 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 7.47 1.3e+004 0 Persistence Time: 3.07e+003 hr
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