- Double-bond stereo
N-[(Z)-2-(4-Hydroxyphenyl)vinyl]formamide
c1cc(ccc1/C=C\NC=O)O
InChI=1S/C9H9NO2/c11-7-10-6-5-8-1-3-9(12)4-2-8/h1-7,12H,(H,10,11)/b6-5-
SOUPPVGWCZENNQ-WAYWQWQTSA-N
CSID:4944270, http://www.chemspider.com/Chemical-Structure.4944270.html (accessed 06:22, Apr 20, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.03 (Adapted Stein & Brown method) Melting Pt (deg C): 132.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-006 (Modified Grain method) Subcooled liquid VP: 2.32E-005 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): 1.501e+004 log Kow used: 1.43 (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: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.804E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -10.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9958 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8407 (weeks ) Biowin4 (Primary Survey Model) : 3.8574 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4628 Biowin6 (MITI Non-Linear Model): 0.4321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1798 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): 0.00309 Pa (2.32E-005 mm Hg) Log Koa (Koawin est ): 12.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00097 Octanol/air (Koa) model: 0.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0338 Mackay model : 0.072 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.8129 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.3729 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.703 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.4 Log Koc: 2.397 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 = 0.404 (BCF = 2.535) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 2.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.73E+009 hours (1.137E+008 days) Half-Life from Model Lake : 2.978E+010 hours (1.241E+009 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 6.03e-006 3.18 1000 Water 30 360 1000 Soil 69.9 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 645 hr
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