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- Double-bond stereo
5-Amino-2-{(E)-2-[4-(benzoylamino)-2-sulfophenyl]vinyl}benzenesulfonic acid
c1ccc(cc1)C(=O)Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c3ccc(cc3S(=O)(=O)O)N
InChI=1S/C21H18N2O7S2/c22-17-10-8-14(19(12-17)31(25,26)27)6-7-15-9-11-18(13-20(15)32(28,29)30)23-21(24)16-4-2-1-3-5-16/h1-13H,22H2,(H,23,24)(H,25,26,27)(H,28,29,30)/b7-6+
AFHIIJICYLMCSH-VOTSOKGWSA-N
CSID:4646066, http://www.chemspider.com/Chemical-Structure.4646066.html (accessed 04:47, Apr 27, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 800.37 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-024 (Modified Grain method) Subcooled liquid VP: 6.66E-021 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): 0.3385 log Kow used: 0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.398E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -25.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1786 Biowin2 (Non-Linear Model) : 0.0391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2678 (weeks-months) Biowin4 (Primary Survey Model) : 3.3083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5835 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7419 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): 8.88E-019 Pa (6.66E-021 mm Hg) Log Koa (Koawin est ): 25.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38E+012 Octanol/air (Koa) model: 4.51E+012 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 = 82.5904 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 90.1904 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 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 : 3.928E+004 Log Koc: 4.594 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: 0.21 (estimated) Volatilization from Water: Henry LC: 2.16E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.904E+023 hours (2.46E+022 days) Half-Life from Model Lake : 6.441E+024 hours (2.684E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.27e-005 1.28 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 987 hr
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