- Double-bond stereo
5-Oxo-5-({4-[(E)-2-phenylvinyl]phenyl}amino)pentanoic acid
c1ccc(cc1)/C=C/c2ccc(cc2)NC(=O)CCCC(=O)O
InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
FTXJWRRYLLRFMG-MDZDMXLPSA-N
CSID:393225, http://www.chemspider.com/Chemical-Structure.393225.html (accessed 12:57, Apr 19, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.52 (Adapted Stein & Brown method) Melting Pt (deg C): 223.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-011 (Modified Grain method) Subcooled liquid VP: 7.36E-009 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): 5.389 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3292 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 : 1.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.215E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -13.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0112 Biowin2 (Non-Linear Model) : 0.9770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8479 (weeks ) Biowin4 (Primary Survey Model) : 3.9973 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3342 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2548 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): 9.81E-007 Pa (7.36E-009 mm Hg) Log Koa (Koawin est ): 16.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06 Octanol/air (Koa) model: 2.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.6303 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.2303 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.524 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1594 Log Koc: 3.203 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: 3.87 (estimated) Volatilization from Water: Henry LC: 1.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.537E+011 hours (2.307E+010 days) Half-Life from Model Lake : 6.04E+012 hours (2.517E+011 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 5.7e-006 1.32 1000 Water 15.8 360 1000 Soil 82.7 720 1000 Sediment 1.52 3.24e+003 0 Persistence Time: 793 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight