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- Charge
- Double-bond stereo
(2E)-4-Oxo-4-{[4-(1-piperidinylsulfonyl)phenyl]amino}-2-butenoate
c1cc(ccc1NC(=O)/C=C/C(=O)[O-])S(=O)(=O)N2CCCCC2
InChI=1S/C15H18N2O5S/c18-14(8-9-15(19)20)16-12-4-6-13(7-5-12)23(21,22)17-10-2-1-3-11-17/h4-9H,1-3,10-11H2,(H,16,18)(H,19,20)/p-1/b9-8+
DZZZAXJHZCYLIH-CMDGGOBGSA-M
CSID:4611007, http://www.chemspider.com/Chemical-Structure.4611007.html (accessed 11:05, Aug 1, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.87 (Adapted Stein & Brown method) Melting Pt (deg C): 243.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-012 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 31.43 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1709.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.471E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -15.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8693 Biowin2 (Non-Linear Model) : 0.8232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7618 (weeks ) Biowin4 (Primary Survey Model) : 3.9505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1571 Biowin6 (MITI Non-Linear Model): 0.0292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6739 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): 7.57E-008 Pa (5.68E-010 mm Hg) Log Koa (Koawin est ): 18.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.6 Octanol/air (Koa) model: 5.96E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1563 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.0873 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.53 Log Koc: 1.927 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 = 0.500 (BCF = 3.162) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 5.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.813E+014 hours (7.555E+012 days) Half-Life from Model Lake : 1.978E+015 hours (8.242E+013 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 2.69e-007 5.97 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.192 3.24e+003 0 Persistence Time: 767 hr
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