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N-(2-Butoxyphenyl)-4-(2-methyl-2-propanyl)benzamide
CCCCOc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C
InChI=1S/C21H27NO2/c1-5-6-15-24-19-10-8-7-9-18(19)22-20(23)16-11-13-17(14-12-16)21(2,3)4/h7-14H,5-6,15H2,1-4H3,(H,22,23)
BTCGIGJOHUXONZ-UHFFFAOYSA-N
CSID:517612, http://www.chemspider.com/Chemical-Structure.517612.html (accessed 20:43, Apr 26, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.77 (Adapted Stein & Brown method) Melting Pt (deg C): 199.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-009 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.1434 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.092E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -7.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8592 Biowin2 (Non-Linear Model) : 0.9692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4538 (weeks-months) Biowin4 (Primary Survey Model) : 3.7764 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3490 Biowin6 (MITI Non-Linear Model): 0.1262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2095 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): 1.88E-005 Pa (1.41E-007 mm Hg) Log Koa (Koawin est ): 13.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.16 Octanol/air (Koa) model: 5.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.852 Mackay model : 0.927 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0117 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.181E+004 Log Koc: 4.072 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 = 3.612 (BCF = 4094) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 4.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+006 hours (1.007E+005 days) Half-Life from Model Lake : 2.637E+007 hours (1.099E+006 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.0168 9.16 1000 Water 5.07 900 1000 Soil 55.9 1.8e+003 1000 Sediment 39 8.1e+003 0 Persistence Time: 2.77e+003 hr
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