- Double-bond stereo
(2E)-2-Cyano-3-(4-hydroxyphenyl)acrylic acid
c1cc(ccc1/C=C(\C#N)/C(=O)O)O CopyCopied
InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+ CopyCopied
AFVLVVWMAFSXCK-VMPITWQZSA-N CopyCopied
CSID:4485953, http://www.chemspider.com/Chemical-Structure.4485953.html (accessed 11:55, Oct 17, 2021) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.55 (Adapted Stein & Brown method) Melting Pt (deg C): 143.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-007 (Modified Grain method) Subcooled liquid VP: 4.2E-006 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): 7549 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0058e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.639E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -12.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1530 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1197 (weeks ) Biowin4 (Primary Survey Model) : 3.9349 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5055 Biowin6 (MITI Non-Linear Model): 0.3614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6483 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00056 Pa (4.2E-006 mm Hg) Log Koa (Koawin est ): 14.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00536 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.162 Mackay model : 0.3 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8593 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.482 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.36 Log Koc: 1.675 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: 1.79 (estimated) Volatilization from Water: Henry LC: 3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+011 hours (1.118E+010 days) Half-Life from Model Lake : 2.928E+012 hours (1.22E+011 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 7.34e-008 6.78 1000 Water 25.3 360 1000 Soil 74.6 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 686 hr
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