- Double-bond stereo
(2E)-N-(2-Aminophenyl)-3-(1-{[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl}-1H-pyrrol-3-yl)acrylamide
Cn1cc(cn1)c2ccc(cc2)S(=O)(=O)n3ccc(c3)/C=C/C(=O)Nc4ccccc4N
InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
PRXXYMVLYKJITB-IZZDOVSWSA-N
CSID:13117252, http://www.chemspider.com/Chemical-Structure.13117252.html (accessed 19:43, Mar 28, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.87 (Adapted Stein & Brown method) Melting Pt (deg C): 311.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-017 (Modified Grain method) Subcooled liquid VP: 8.53E-014 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): 7.016 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.415E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -20.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5109 Biowin2 (Non-Linear Model) : 0.0716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0211 (months ) Biowin4 (Primary Survey Model) : 3.2991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5307 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4768 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): 1.14E-011 Pa (8.53E-014 mm Hg) Log Koa (Koawin est ): 23.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E+005 Octanol/air (Koa) model: 1.19E+011 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 = 219.8760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 222.5360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.577 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] Reaction With Nitrate Radicals May Be Important! 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 : 2.082E+005 Log Koc: 5.318 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 = 1.412 (BCF = 25.84) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 2.77E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.471E+019 hours (1.863E+018 days) Half-Life from Model Lake : 4.878E+020 hours (2.032E+019 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 3.76e-009 1.12 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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