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- Double-bond stereo
4-[(2E)-2-Nonene-4,6,8-triynoylamino]benzoic acid
C#CC#CC#C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)O
InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)/b8-7+
ZMNUDGJNLWIUAJ-BQYQJAHWSA-N
CSID:9566284, http://www.chemspider.com/Chemical-Structure.9566284.html (accessed 16:49, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.05 (Adapted Stein & Brown method) Melting Pt (deg C): 209.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-010 (Modified Grain method) Subcooled liquid VP: 3.88E-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): 47.86 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.061E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -12.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0092 Biowin2 (Non-Linear Model) : 0.9877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months) Biowin4 (Primary Survey Model) : 3.6811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4778 Biowin6 (MITI Non-Linear Model): 0.2304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0050 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): 5.17E-006 Pa (3.88E-008 mm Hg) Log Koa (Koawin est ): 15.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.58 Octanol/air (Koa) model: 547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5420 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.0000 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.014 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.096500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.184000 E-17 cm3/molecule-sec [Trans-] Half-Life = 11.876 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.228 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 253.9 Log Koc: 2.405 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: 3.07 (estimated) Volatilization from Water: Henry LC: 1.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.364E+010 hours (3.068E+009 days) Half-Life from Model Lake : 8.033E+011 hours (3.347E+010 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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-006 2.01 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.335 8.1e+003 0 Persistence Time: 1.79e+003 hr
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