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1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone
CCCCN1CCC(CC1)CCC(=O)c2cc(c(cc2OC)N)Cl
InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3
JBHLYIVFFLNISJ-UHFFFAOYSA-N
CSID:159808, http://www.chemspider.com/Chemical-Structure.159808.html (accessed 12:51, Apr 25, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.06 (Adapted Stein & Brown method) Melting Pt (deg C): 190.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-009 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 9.964 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-013 atm-m3/mole Group Method: 1.77E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.780E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -10.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2053 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0407 (months ) Biowin4 (Primary Survey Model) : 3.1008 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0945 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1111 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): 5.83E-005 Pa (4.37E-007 mm Hg) Log Koa (Koawin est ): 15.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0515 Octanol/air (Koa) model: 504 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.65 Mackay model : 0.805 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.3890 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.574 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5270 Log Koc: 3.722 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 = 1.872 (BCF = 74.45) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.214E+008 hours (2.589E+007 days) Half-Life from Model Lake : 6.779E+009 hours (2.825E+008 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 2.82e-005 0.819 1000 Water 7.83 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 6.57 1.3e+004 0 Persistence Time: 3.06e+003 hr
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