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- Double-bond stereo
(6E)-N-(4-Hydroxy-3-methoxybenzyl)-2,8-dimethyl-6-nonenamide
CC(C)/C=C/CCCC(C)C(=O)NCc1ccc(c(c1)OC)O
InChI=1S/C19H29NO3/c1-14(2)8-6-5-7-9-15(3)19(22)20-13-16-10-11-17(21)18(12-16)23-4/h6,8,10-12,14-15,21H,5,7,9,13H2,1-4H3,(H,20,22)/b8-6+
AWRGGJPZAHOHGI-SOFGYWHQSA-N
CSID:4944524, http://www.chemspider.com/Chemical-Structure.4944524.html (accessed 14:05, Apr 23, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.05 (Adapted Stein & Brown method) Melting Pt (deg C): 198.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-010 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 1.604 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.067E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -11.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0533 Biowin2 (Non-Linear Model) : 0.9869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4373 (weeks-months) Biowin4 (Primary Survey Model) : 3.7091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1778 Biowin6 (MITI Non-Linear Model): 0.0731 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4857 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): 3.12E-006 Pa (2.34E-008 mm Hg) Log Koa (Koawin est ): 15.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.962 Octanol/air (Koa) model: 1.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.1217 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 122.7217 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.23E+004 Log Koc: 4.859 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 = 2.699 (BCF = 500) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.638E+009 hours (3.183E+008 days) Half-Life from Model Lake : 8.333E+010 hours (3.472E+009 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 4.84e-005 1.09 1000 Water 10.2 900 1000 Soil 83.5 1.8e+003 1000 Sediment 6.25 8.1e+003 0 Persistence Time: 1.96e+003 hr
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