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4-[(2-Chloro-6-fluorobenzoyl)amino]-1-methylpiperidinium
O=C(NC1CC[NH+](C)CC1)c2c(F)cccc2Cl
InChI=1S/C13H16ClFN2O/c1-17-7-5-9(6-8-17)16-13(18)12-10(14)3-2-4-11(12)15/h2-4,9H,5-8H2,1H3,(H,16,18)/p+1
CCXYTJOJNADRIU-UHFFFAOYSA-O
CSID:5673768, http://www.chemspider.com/Chemical-Structure.5673768.html (accessed 10:37, Aug 1, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.71 (Adapted Stein & Brown method) Melting Pt (deg C): 162.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-007 (Modified Grain method) Subcooled liquid VP: 8.94E-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): 122 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6944.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.957E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3689 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6783 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2227 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0885 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0154 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): 0.00119 Pa (8.94E-006 mm Hg) Log Koa (Koawin est ): 12.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00252 Octanol/air (Koa) model: 0.968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0833 Mackay model : 0.168 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5588 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3064 Log Koc: 3.486 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 = 1.258 (BCF = 18.1) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.481E+008 hours (1.867E+007 days) Half-Life from Model Lake : 4.888E+009 hours (2.037E+008 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 6.72e-006 2.32 1000 Water 11.6 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 4.86e+003 hr
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