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4-(4-Chlorophenyl)-1-[4-(dimethylamino)-4-oxo-3,3-diphenylbutyl]-4-hydroxypiperidinium
CN(C)C(=O)C(CC[NH+]1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1
RDOIQAHITMMDAJ-UHFFFAOYSA-O
CSID:3817, http://www.chemspider.com/Chemical-Structure.3817.html (accessed 00:29, Apr 27, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.35 (Adapted Stein & Brown method) Melting Pt (deg C): 324.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-021 (Modified Grain method) Subcooled liquid VP: 4.95E-018 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): 0.7896 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -23.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4360 Biowin2 (Non-Linear Model) : 0.0496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5017 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1577 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7271 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): 6.6E-016 Pa (4.95E-018 mm Hg) Log Koa (Koawin est ): 27.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.55E+009 Octanol/air (Koa) model: 5.86E+014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.7557 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.316E+006 Log Koc: 6.365 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 = 0.500 (BCF = 3.162) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 4.37E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.929E+022 hours (1.221E+021 days) Half-Life from Model Lake : 3.196E+023 hours (1.332E+022 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 3.67e-008 3.58 1000 Water 4.54 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.71 3.89e+004 0 Persistence Time: 7.75e+003 hr
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