Try beta.chemspider
- 1 of 1 defined stereocentres
1-(4-{Ethyl[(2S)-1-(4-methoxyphenyl)-2-propanyl]amino}butanoyl)-N,N-dimethyl-4-piperidinecarboxamide
CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)Cc2ccc(cc2)OC
InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1
FUWZBLSXACKFQX-IBGZPJMESA-N
CSID:8517380, http://www.chemspider.com/Chemical-Structure.8517380.html (accessed 15:07, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.25 (Adapted Stein & Brown method) Melting Pt (deg C): 225.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-011 (Modified Grain method) Subcooled liquid VP: 5.58E-009 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): 13.27 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 240.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.644E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -13.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9504 Biowin2 (Non-Linear Model) : 0.9554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7801 (months ) Biowin4 (Primary Survey Model) : 3.3767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0510 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6004 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): 7.44E-007 Pa (5.58E-009 mm Hg) Log Koa (Koawin est ): 16.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 4.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.1132 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.314E+005 Log Koc: 5.118 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 = 1.332 (BCF = 21.48) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 6.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+012 hours (7.913E+010 days) Half-Life from Model Lake : 2.072E+013 hours (8.632E+011 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 8.25e-007 1.33 1000 Water 13.2 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.149 1.3e+004 0 Persistence Time: 2.48e+003 hr
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