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- Double-bond stereo
N~2~,N~2~-Diethyl-3-methyl-5-({(2E)-3-[4-(2-methyl-2-propanyl)phenyl]-2-propenoyl}amino)-2,4-thiophenedicarboxamide
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)/C=C/c2ccc(cc2)C(C)(C)C)C(=O)N)C
InChI=1S/C24H31N3O3S/c1-7-27(8-2)23(30)20-15(3)19(21(25)29)22(31-20)26-18(28)14-11-16-9-12-17(13-10-16)24(4,5)6/h9-14H,7-8H2,1-6H3,(H2,25,29)(H,26,28)/b14-11+
DABNOATXMSHYRU-SDNWHVSQSA-N
CSID:882211, http://www.chemspider.com/Chemical-Structure.882211.html (accessed 04:04, Jun 12, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.59 (Adapted Stein & Brown method) Melting Pt (deg C): 297.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-016 (Modified Grain method) Subcooled liquid VP: 4.87E-013 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): 0.9144 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.809E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -16.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0385 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7737 (months ) Biowin4 (Primary Survey Model) : 3.6049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0335 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4482 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): 6.49E-011 Pa (4.87E-013 mm Hg) Log Koa (Koawin est ): 20.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.62E+004 Octanol/air (Koa) model: 7.73E+007 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 = 147.6147 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 150.2747 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.870 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.854 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 : 1.232E+004 Log Koc: 4.091 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 = 2.244 (BCF = 175.4) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 5.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.398E+015 hours (9.993E+013 days) Half-Life from Model Lake : 2.616E+016 hours (1.09E+015 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 9.86e-006 1.63 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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