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- Double-bond stereo
N-[2-Methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]sulfonyl}methyl)phenyl]-2-methyl-4-oxobutanamide
O=S(=O)(\C=C\c1c(OC)cc(OC)cc1OC)Cc2ccc(OC)c(NC(=O)C(C)CC=O)c2
InChI=1S/C24H29NO8S/c1-16(8-10-26)24(27)25-20-12-17(6-7-21(20)31-3)15-34(28,29)11-9-19-22(32-4)13-18(30-2)14-23(19)33-5/h6-7,9-14,16H,8,15H2,1-5H3,(H,25,27)/b11-9+
YTCXYCXSYFGNOJ-PKNBQFBNSA-N
CSID:9787640, http://www.chemspider.com/Chemical-Structure.9787640.html (accessed 04:54, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.52 (Adapted Stein & Brown method) Melting Pt (deg C): 288.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-015 (Modified Grain method) Subcooled liquid VP: 1.67E-012 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): 55.56 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6123 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -19.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5359 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8485 (months ) Biowin4 (Primary Survey Model) : 3.8491 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5673 Biowin6 (MITI Non-Linear Model): 0.1437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0664 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): 2.23E-010 Pa (1.67E-012 mm Hg) Log Koa (Koawin est ): 20.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+004 Octanol/air (Koa) model: 9.55E+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 = 296.7004 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 304.3004 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.956 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.308 Min (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 = 785.828 Min (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 : 1.422E+004 Log Koc: 4.153 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 = 0.350 (BCF = 2.237) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 1.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.014E+017 hours (3.756E+016 days) Half-Life from Model Lake : 9.834E+018 hours (4.097E+017 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.56e-008 0.838 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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