Try beta.chemspider
- 2 of 2 defined stereocentres
4-Amino-5-chloro-N-{(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-hydroxybenzamide
CO[C@H]1CN(CC[C@H]1NC(=O)c2cc(c(cc2O)N)Cl)CCCOc3ccc(cc3)F
InChI=1S/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,28H,2,7-10,13,25H2,1H3,(H,26,29)/t19-,21+/m1/s1
WUYNAGSDZADZCE-CTNGQTDRSA-N
CSID:129664, http://www.chemspider.com/Chemical-Structure.129664.html (accessed 14:58, Apr 24, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.83 (Adapted Stein & Brown method) Melting Pt (deg C): 266.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-015 (Modified Grain method) Subcooled liquid VP: 2.06E-012 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): 4.333 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 719.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.299E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -18.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7885 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1817 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3406 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): 2.75E-010 Pa (2.06E-012 mm Hg) Log Koa (Koawin est ): 21.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+004 Octanol/air (Koa) model: 6.17E+008 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 = 346.9007 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.200 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.404E+004 Log Koc: 4.147 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 = 1.176 (BCF = 15) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 8.89E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.4E+017 hours (5.834E+015 days) Half-Life from Model Lake : 1.527E+018 hours (6.364E+016 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 1.52e-008 0.74 1000 Water 7.12 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 0.181 3.89e+004 0 Persistence Time: 6.37e+003 hr
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