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2-(3-Acetyl-2,2-dimethylcyclobutyl)-N-(4-fluorophenyl)acetamide
CC(=O)C1CC(C1(C)C)CC(=O)Nc2ccc(cc2)F
InChI=1S/C16H20FNO2/c1-10(19)14-8-11(16(14,2)3)9-15(20)18-13-6-4-12(17)5-7-13/h4-7,11,14H,8-9H2,1-3H3,(H,18,20)
VWAIDEVQORRQDV-UHFFFAOYSA-N
CSID:3781878, http://www.chemspider.com/Chemical-Structure.3781878.html (accessed 15:42, May 21, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.95 (Adapted Stein & Brown method) Melting Pt (deg C): 166.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-007 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 66.27 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.747E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -9.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1614 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8905 (months ) Biowin4 (Primary Survey Model) : 3.4908 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3445 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0935 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): 0.000671 Pa (5.03E-006 mm Hg) Log Koa (Koawin est ): 12.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00447 Octanol/air (Koa) model: 0.331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.264 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5651 E-12 cm3/molecule-sec Half-Life = 1.012 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 541.8 Log Koc: 2.734 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 = 1.463 (BCF = 29.02) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.334E+007 hours (3.472E+006 days) Half-Life from Model Lake : 9.091E+008 hours (3.788E+007 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 7.43e-005 24.3 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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