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4-(4-Chloro-3,5-dimethylphenoxy)-N-hexylbutanamide
CCCCCCNC(=O)CCCOc1cc(c(c(c1)C)Cl)C
InChI=1S/C18H28ClNO2/c1-4-5-6-7-10-20-17(21)9-8-11-22-16-12-14(2)18(19)15(3)13-16/h12-13H,4-11H2,1-3H3,(H,20,21)
ILIRSZSPAVTVES-UHFFFAOYSA-N
CSID:1281252, http://www.chemspider.com/Chemical-Structure.1281252.html (accessed 17:28, May 16, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.72 (Adapted Stein & Brown method) Melting Pt (deg C): 190.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-009 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 0.1122 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.969E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -7.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9698 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3087 (weeks-months) Biowin4 (Primary Survey Model) : 3.6268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5658 Biowin6 (MITI Non-Linear Model): 0.3583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0798 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): 5.61E-005 Pa (4.21E-007 mm Hg) Log Koa (Koawin est ): 13.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0534 Octanol/air (Koa) model: 4.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.659 Mackay model : 0.81 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4457 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.464E+004 Log Koc: 4.650 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 = 2.706 (BCF = 508.1) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 6.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+006 hours (6.318E+004 days) Half-Life from Model Lake : 1.654E+007 hours (6.893E+005 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.00969 3.23 1000 Water 4.53 900 1000 Soil 52.3 1.8e+003 1000 Sediment 43.2 8.1e+003 0 Persistence Time: 2.87e+003 hr
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