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N-(4-Fluorobenzyl)-4-isopropylbenzamide
CC(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)F
InChI=1S/C17H18FNO/c1-12(2)14-5-7-15(8-6-14)17(20)19-11-13-3-9-16(18)10-4-13/h3-10,12H,11H2,1-2H3,(H,19,20)
QBNBAJJSESSFQS-UHFFFAOYSA-N
CSID:785932, http://www.chemspider.com/Chemical-Structure.785932.html (accessed 18:47, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.23 (Adapted Stein & Brown method) Melting Pt (deg C): 160.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-007 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 2.254 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -7.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0732 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0636 (months ) Biowin4 (Primary Survey Model) : 3.6066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0500 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7431 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): 0.000471 Pa (3.53E-006 mm Hg) Log Koa (Koawin est ): 12.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00637 Octanol/air (Koa) model: 0.251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.187 Mackay model : 0.338 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.7966 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.408E+004 Log Koc: 4.382 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 = 2.818 (BCF = 656.9) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 8.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+006 hours (4.51E+004 days) Half-Life from Model Lake : 1.181E+007 hours (4.92E+005 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00489 13.7 1000 Water 7.58 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.8 1.3e+004 0 Persistence Time: 3.1e+003 hr
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