N-Cyclododecyl-4-[4-(2-methyl-2-propanyl)phenoxy]butanamide
CC(C)(C)c1ccc(cc1)OCCCC(=O)NC2CCCCCCCCCCC2
InChI=1S/C26H43NO2/c1-26(2,3)22-17-19-24(20-18-22)29-21-13-16-25(28)27-23-14-11-9-7-5-4-6-8-10-12-15-23/h17-20,23H,4-16,21H2,1-3H3,(H,27,28)
XMOBUAZSVCBURN-UHFFFAOYSA-N
CSID:2070127, http://www.chemspider.com/Chemical-Structure.2070127.html (accessed 02:08, Mar 29, 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) = 8.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.81 (Adapted Stein & Brown method) Melting Pt (deg C): 225.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-011 (Modified Grain method) Subcooled liquid VP: 5.72E-009 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): 0.0001219 log Kow used: 8.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015879 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.65 (KowWin est) Log Kaw used: -6.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7145 Biowin2 (Non-Linear Model) : 0.6276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9872 (months ) Biowin4 (Primary Survey Model) : 3.3974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3185 Biowin6 (MITI Non-Linear Model): 0.1032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7112 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): 7.63E-007 Pa (5.72E-009 mm Hg) Log Koa (Koawin est ): 15.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93 Octanol/air (Koa) model: 557 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.9951 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.804E+005 Log Koc: 5.764 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 = 2.545 (BCF = 351) log Kow used: 8.65 (estimated) Volatilization from Water: Henry LC: 4.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.439E+005 hours (1.016E+004 days) Half-Life from Model Lake : 2.661E+006 hours (1.109E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0265 3.21 1000 Water 1.36 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 67 1.3e+004 0 Persistence Time: 4.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight