Try beta.chemspider
3-Fluoro-N-(3-methyl-1-phenylbutyl)benzamide
CC(C)CC(c1ccccc1)NC(=O)c2cccc(c2)F
InChI=1S/C18H20FNO/c1-13(2)11-17(14-7-4-3-5-8-14)20-18(21)15-9-6-10-16(19)12-15/h3-10,12-13,17H,11H2,1-2H3,(H,20,21)
BHLFSJRCBOETHD-UHFFFAOYSA-N
CSID:2214867, http://www.chemspider.com/Chemical-Structure.2214867.html (accessed 08:23, Jul 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.85 (Adapted Stein & Brown method) Melting Pt (deg C): 159.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 2.73E-006 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): 0.9206 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.690E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -7.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1399 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1294 (months ) Biowin4 (Primary Survey Model) : 3.6598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0710 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6384 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): 0.000364 Pa (2.73E-006 mm Hg) Log Koa (Koawin est ): 12.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00824 Octanol/air (Koa) model: 0.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.229 Mackay model : 0.397 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0727 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.119 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.442E+004 Log Koc: 4.648 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 = 3.096 (BCF = 1247) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.965E+005 hours (2.902E+004 days) Half-Life from Model Lake : 7.598E+006 hours (3.166E+005 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0074 10.2 1000 Water 6.53 1.44e+003 1000 Soil 76.4 2.88e+003 1000 Sediment 17.1 1.3e+004 0 Persistence Time: 3.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight