Try beta.chemspider
- 1 of 1 defined stereocentres
2-(3,4-Dichlorophenyl)-1-[(2S)-2-(1-pyrrolidinylmethyl)-1-piperidinyl]ethanone
c1cc(c(cc1CC(=O)N2CCCC[C@H]2CN3CCCC3)Cl)Cl
InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1
GHCCBWMZKJQGLS-HNNXBMFYSA-N
CSID:5036053, http://www.chemspider.com/Chemical-Structure.5036053.html (accessed 14:58, Apr 26, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.98 (Adapted Stein & Brown method) Melting Pt (deg C): 185.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-008 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 1.075 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.393E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -10.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2731 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6169 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8533 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1021 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9139 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): 9.24E-005 Pa (6.93E-007 mm Hg) Log Koa (Koawin est ): 14.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0325 Octanol/air (Koa) model: 112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.54 Mackay model : 0.722 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.8468 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.288E+005 Log Koc: 5.110 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 = 2.662 (BCF = 459.2) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.759E+008 hours (3.65E+007 days) Half-Life from Model Lake : 9.555E+009 hours (3.981E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 5.29e-006 1.98 1000 Water 3.7 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.1 3.89e+004 0 Persistence Time: 8.44e+003 hr
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