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- Double-bond stereo
(2E)-3-[4-Methoxy-3-(1-piperidinylmethyl)phenyl]acrylic acid
COc1ccc(cc1CN2CCCCC2)/C=C/C(=O)O
InChI=1S/C16H21NO3/c1-20-15-7-5-13(6-8-16(18)19)11-14(15)12-17-9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,19)/b8-6+
PQDWBZGKOXNMSZ-SOFGYWHQSA-N
CSID:4802608, http://www.chemspider.com/Chemical-Structure.4802608.html (accessed 20:25, Apr 26, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.73 (Adapted Stein & Brown method) Melting Pt (deg C): 305.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-011 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 1946 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.633E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -10.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6158 Biowin2 (Non-Linear Model) : 0.4421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6424 (weeks-months) Biowin4 (Primary Survey Model) : 3.6252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2649 Biowin6 (MITI Non-Linear Model): 0.0902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9943 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): 7.47E-006 Pa (5.6E-008 mm Hg) Log Koa (Koawin est ): 12.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.402 Octanol/air (Koa) model: 0.516 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.0139 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 148.6739 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.863 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] Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1015 Log Koc: 3.007 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: 1.57 (estimated) Volatilization from Water: Henry LC: 4.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.249E+009 hours (9.37E+007 days) Half-Life from Model Lake : 2.453E+010 hours (1.022E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000185 1.65 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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