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- Double-bond stereo
N-Hydroxy-N-{4-[(3E)-4-(4-hydroxyphenyl)-3-hexen-3-yl]phenyl}acetamide
CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)N(C(=O)C)O
InChI=1S/C20H23NO3/c1-4-19(20(5-2)16-8-12-18(23)13-9-16)15-6-10-17(11-7-15)21(24)14(3)22/h6-13,23-24H,4-5H2,1-3H3/b20-19+
ZMJURENFVZYYFQ-FMQUCBEESA-N
CSID:2301337, http://www.chemspider.com/Chemical-Structure.2301337.html (accessed 08:24, Apr 25, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.26 (Adapted Stein & Brown method) Melting Pt (deg C): 214.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-012 (Modified Grain method) Subcooled liquid VP: 1.48E-010 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): 5.09 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -13.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.3310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5364 (weeks-months) Biowin4 (Primary Survey Model) : 3.4179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0259 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0334 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 17.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 1.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4509 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.366E+005 Log Koc: 5.135 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 = 2.738 (BCF = 546.6) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.875E+011 hours (3.698E+010 days) Half-Life from Model Lake : 9.682E+012 hours (4.034E+011 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 6.49e-005 0.0254 1000 Water 10.4 900 1000 Soil 82.4 1.8e+003 1000 Sediment 7.15 8.1e+003 0 Persistence Time: 1.9e+003 hr
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