Try beta.chemspider
N-(4-Hydroxy-3-methoxybenzyl)octanamide
CCCCCCCC(=O)NCc1ccc(c(c1)OC)O
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)
JYZDUDMWJFJCON-UHFFFAOYSA-N
CSID:4475485, http://www.chemspider.com/Chemical-Structure.4475485.html (accessed 00:03, Jun 27, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.66 (Adapted Stein & Brown method) Melting Pt (deg C): 187.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method) Subcooled liquid VP: 1.07E-007 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): 24.41 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.238E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -11.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1808 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8242 (weeks ) Biowin4 (Primary Survey Model) : 4.0360 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5333 Biowin6 (MITI Non-Linear Model): 0.5022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0876 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): 1.43E-005 Pa (1.07E-007 mm Hg) Log Koa (Koawin est ): 14.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.21 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.884 Mackay model : 0.944 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9820 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.534E+004 Log Koc: 4.186 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 = 1.843 (BCF = 69.7) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 6.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.465E+010 hours (6.104E+008 days) Half-Life from Model Lake : 1.598E+011 hours (6.659E+009 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 1.33e-005 4.43 1000 Water 16.4 360 1000 Soil 83.1 720 1000 Sediment 0.487 3.24e+003 0 Persistence Time: 781 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight