- 1 of 1 defined stereocentres
3-Amino-6-chloro-5-{(3S)-4-[1-(4-chlorobenzyl)-4-piperidinyl]-3-ethyl-1-piperazinyl}-2-pyrazinecarboxamide
CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl
InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
UYDYJFWSPRQEAX-KRWDZBQOSA-N
CSID:10168241, http://www.chemspider.com/Chemical-Structure.10168241.html (accessed 09:52, Mar 28, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.20 (Adapted Stein & Brown method) Melting Pt (deg C): 288.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-015 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.0391 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7072.7 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 : 4.93E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.132E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -21.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4911 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7441 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0396 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8362 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.2425 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): 2.13E-010 Pa (1.6E-012 mm Hg) Log Koa (Koawin est ): 26.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+004 Octanol/air (Koa) model: 1.37E+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 = 454.8400 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.931 Min 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 : 1.305E+005 Log Koc: 5.116 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 = 3.187 (BCF = 1539) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 4.93E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.635E+020 hours (1.098E+019 days) Half-Life from Model Lake : 2.875E+021 hours (1.198E+020 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 8.2e-012 0.564 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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