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- Double-bond stereo
(2E)-3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}acrylic acid
Cc1ccc(cc1)Sc2ccc(cc2[N+](=O)[O-])/C=C/C(=O)O
InChI=1S/C16H13NO4S/c1-11-2-6-13(7-3-11)22-15-8-4-12(5-9-16(18)19)10-14(15)17(20)21/h2-10H,1H3,(H,18,19)/b9-5+
ZEEXVYNJSAWEML-WEVVVXLNSA-N
CSID:4650919, http://www.chemspider.com/Chemical-Structure.4650919.html (accessed 18:11, May 21, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.40 (Adapted Stein & Brown method) Melting Pt (deg C): 203.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 8.56E-008 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): 0.916 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.028E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -10.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4197 Biowin2 (Non-Linear Model) : 0.0597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6225 (weeks-months) Biowin4 (Primary Survey Model) : 3.6014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1211 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3780 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-005 Pa (8.56E-008 mm Hg) Log Koa (Koawin est ): 15.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2830 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 39.9430 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.443 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.213 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): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6284 Log Koc: 3.798 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: 4.73 (estimated) Volatilization from Water: Henry LC: 3.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.17E+009 hours (1.321E+008 days) Half-Life from Model Lake : 3.458E+010 hours (1.441E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 3.21e-005 5.45 1000 Water 9.29 900 1000 Soil 79 1.8e+003 1000 Sediment 11.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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