Try beta.chemspider
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanamide
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCCCC(=O)N
InChI=1S/C20H33NO2/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H2,21,22)
HMAVNHIWMFQUQJ-UHFFFAOYSA-N
CSID:1679265, http://www.chemspider.com/Chemical-Structure.1679265.html (accessed 21:06, Apr 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.65 (Adapted Stein & Brown method) Melting Pt (deg C): 183.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.94E-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): 0.09286 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -7.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5696 Biowin2 (Non-Linear Model) : 0.4913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9566 (months ) Biowin4 (Primary Survey Model) : 3.3625 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.2560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8560 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): 0.000133 Pa (9.94E-007 mm Hg) Log Koa (Koawin est ): 13.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 4.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8684 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.677E+004 Log Koc: 4.825 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 = 3.814 (BCF = 6520) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.047E+006 hours (4.36E+004 days) Half-Life from Model Lake : 1.142E+007 hours (4.757E+005 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00516 4.51 1000 Water 2.84 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 45.6 1.3e+004 0 Persistence Time: 4.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight