Try beta.chemspider
N-{[1-(4-Chlorobenzyl)-4-piperidinyl]methyl}-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide
CN1c2cc(ccc2N3CCCCC3C1=O)C(=O)NCC4CCN(CC4)Cc5ccc(cc5)Cl
InChI=1S/C27H33ClN4O2/c1-30-25-16-21(7-10-23(25)32-13-3-2-4-24(32)27(30)34)26(33)29-17-19-11-14-31(15-12-19)18-20-5-8-22(28)9-6-20/h5-10,16,19,24H,2-4,11-15,17-18H2,1H3,(H,29,33)
VPFPDIUZFOXGEX-UHFFFAOYSA-N
CSID:20424841, http://www.chemspider.com/Chemical-Structure.20424841.html (accessed 21:10, Jun 5, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.90 (Adapted Stein & Brown method) Melting Pt (deg C): 293.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-016 (Modified Grain method) Subcooled liquid VP: 8.84E-013 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): 0.08542 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.765E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -13.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3459 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3115 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3948 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.4618 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): 1.18E-010 Pa (8.84E-013 mm Hg) Log Koa (Koawin est ): 18.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+004 Octanol/air (Koa) model: 4.13E+005 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 = 219.4511 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.585 Hrs 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 : 5.425E+005 Log Koc: 5.734 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 = 2.947 (BCF = 884.7) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 7.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+012 hours (6.705E+010 days) Half-Life from Model Lake : 1.755E+013 hours (7.314E+011 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.0021 1.17 1000 Water 3.67 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 9.86 3.89e+004 0 Persistence Time: 7.79e+003 hr
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