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N-(4-Butylphenyl)-2-(4-isopropylphenoxy)acetamide
CCCCc1ccc(cc1)NC(=O)COc2ccc(cc2)C(C)C
InChI=1S/C21H27NO2/c1-4-5-6-17-7-11-19(12-8-17)22-21(23)15-24-20-13-9-18(10-14-20)16(2)3/h7-14,16H,4-6,15H2,1-3H3,(H,22,23)
HOLOUPDDVCEFJN-UHFFFAOYSA-N
CSID:1311649, http://www.chemspider.com/Chemical-Structure.1311649.html (accessed 04:57, May 6, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.37 (Adapted Stein & Brown method) Melting Pt (deg C): 201.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.03586 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.767E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -7.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1524 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5163 (weeks-months) Biowin4 (Primary Survey Model) : 3.7927 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2155 Biowin6 (MITI Non-Linear Model): 0.0984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9988 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 13.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 12.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4302 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.542E+004 Log Koc: 4.549 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 = 4.155 (BCF = 1.429e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 9.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.113E+006 hours (4.637E+004 days) Half-Life from Model Lake : 1.214E+007 hours (5.059E+005 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.0256 4.99 1000 Water 2.67 900 1000 Soil 40.7 1.8e+003 1000 Sediment 56.6 8.1e+003 0 Persistence Time: 3.31e+003 hr
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