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N-(4-Fluorophenyl)-2-(3-pyridinyl)-1-piperidinecarbothioamide
c1cc(cnc1)C2CCCCN2C(=S)Nc3ccc(cc3)F
InChI=1S/C17H18FN3S/c18-14-6-8-15(9-7-14)20-17(22)21-11-2-1-5-16(21)13-4-3-10-19-12-13/h3-4,6-10,12,16H,1-2,5,11H2,(H,20,22)
RXLIFGJZADVLII-UHFFFAOYSA-N
CSID:3456303, http://www.chemspider.com/Chemical-Structure.3456303.html (accessed 23:28, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.74 (Adapted Stein & Brown method) Melting Pt (deg C): 176.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 1591 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.615E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -8.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1570 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 3.5928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0192 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3011 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 12.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 0.491 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.3912 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.61E+004 Log Koc: 4.207 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 = 2.100 (BCF = 125.8) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 5.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.947E+007 hours (8.113E+005 days) Half-Life from Model Lake : 2.124E+008 hours (8.851E+006 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.00037 2.17 1000 Water 9 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.84e+003 hr
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