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4-[(2,5-Dichlorobenzoyl)amino]-2,2,6,6-tetramethylpiperidinium
O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)c2cc(Cl)ccc2Cl
InChI=1S/C16H22Cl2N2O/c1-15(2)8-11(9-16(3,4)20-15)19-14(21)12-7-10(17)5-6-13(12)18/h5-7,11,20H,8-9H2,1-4H3,(H,19,21)/p+1
PDOFPQBUOQXZLC-UHFFFAOYSA-O
CSID:5322745, http://www.chemspider.com/Chemical-Structure.5322745.html (accessed 05:42, Jun 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.67 (Adapted Stein & Brown method) Melting Pt (deg C): 190.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-009 (Modified Grain method) Subcooled liquid VP: 4.22E-007 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): 2.772 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.214E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2221 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6043 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8327 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): 5.63E-005 Pa (4.22E-007 mm Hg) Log Koa (Koawin est ): 14.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0533 Octanol/air (Koa) model: 36.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.658 Mackay model : 0.81 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.3939 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.394E+004 Log Koc: 4.144 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 = 2.432 (BCF = 270.4) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.505E+008 hours (2.294E+007 days) Half-Life from Model Lake : 6.005E+009 hours (2.502E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 1.18e-005 3.04 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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