N-(4-Hydroxy-3-methoxybenzyl)nonanamide
CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O
InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
RGOVYLWUIBMPGK-UHFFFAOYSA-N
CSID:2891, http://www.chemspider.com/Chemical-Structure.2891.html (accessed 19:59, Nov 28, 2023)
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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.26 (Adapted Stein & Brown method) Melting Pt (deg C): 192.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-010 (Modified Grain method) Subcooled liquid VP: 5.19E-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): 7.716 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.518E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1742 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7932 (weeks ) Biowin4 (Primary Survey Model) : 4.0157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5410 Biowin6 (MITI Non-Linear Model): 0.5084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0616 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): 6.92E-006 Pa (5.19E-008 mm Hg) Log Koa (Koawin est ): 15.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 418 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3951 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.828E+004 Log Koc: 4.452 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 = 2.221 (BCF = 166.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 8.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+010 hours (4.711E+008 days) Half-Life from Model Lake : 1.233E+011 hours (5.139E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 3.51e-005 4.32 1000 Water 15.9 360 1000 Soil 82.8 720 1000 Sediment 1.29 3.24e+003 0 Persistence Time: 791 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight