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N-(4-Cyanophenyl)-3-fluorobenzamide
c1cc(cc(c1)F)C(=O)Nc2ccc(cc2)C#N
InChI=1S/C14H9FN2O/c15-12-3-1-2-11(8-12)14(18)17-13-6-4-10(9-16)5-7-13/h1-8H,(H,17,18)
VCDFFOJUFXAXQL-UHFFFAOYSA-N
CSID:955448, http://www.chemspider.com/Chemical-Structure.955448.html (accessed 15:30, May 23, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.61 (Adapted Stein & Brown method) Melting Pt (deg C): 172.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-008 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 40.06 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.429E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -9.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3403 Biowin2 (Non-Linear Model) : 0.0266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1247 (months ) Biowin4 (Primary Survey Model) : 3.6548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2788 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 0.000311 Pa (2.33E-006 mm Hg) Log Koa (Koawin est ): 12.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00966 Octanol/air (Koa) model: 0.436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.436 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2219 E-12 cm3/molecule-sec Half-Life = 3.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 348.8 Log Koc: 2.543 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 = 1.608 (BCF = 40.57) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.576E+007 hours (2.74E+006 days) Half-Life from Model Lake : 7.174E+008 hours (2.989E+007 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.000102 79.7 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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