Try beta.chemspider
2-(4-Chlorophenyl)-N-cyclooctyl-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide
CC1(Cn2c3ccccc3cc2C(=O)N1c4ccc(cc4)Cl)C(=O)NC5CCCCCCC5
InChI=1S/C27H30ClN3O2/c1-27(26(33)29-21-10-5-3-2-4-6-11-21)18-30-23-12-8-7-9-19(23)17-24(30)25(32)31(27)22-15-13-20(28)14-16-22/h7-9,12-17,21H,2-6,10-11,18H2,1H3,(H,29,33)
RBOUYWXYXOWVLA-UHFFFAOYSA-N
CSID:20341848, http://www.chemspider.com/Chemical-Structure.20341848.html (accessed 20:27, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.77 (Adapted Stein & Brown method) Melting Pt (deg C): 293.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.56E-016 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 0.004046 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.292E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -10.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5806 Biowin2 (Non-Linear Model) : 0.1260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6466 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0966 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8953 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): 1.12E-010 Pa (8.38E-013 mm Hg) Log Koa (Koawin est ): 16.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+004 Octanol/air (Koa) model: 1.2E+004 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 = 175.6082 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 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 : 2.402E+005 Log Koc: 5.381 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 = 4.239 (BCF = 1.733e+004) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 1.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.777E+008 hours (4.074E+007 days) Half-Life from Model Lake : 1.067E+010 hours (4.444E+008 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 0.00647 1.46 1000 Water 1.09 4.32e+003 1000 Soil 43.7 8.64e+003 1000 Sediment 55.2 3.89e+004 0 Persistence Time: 1e+004 hr
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