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N-Cycloheptyl-2-(3-isopropoxypropyl)-7-methoxy-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a]indole-3-carboxamide
CC(C)OCCCN1C(=O)c2cc3ccc(cc3n2CC1(C)C(=O)NC4CCCCCC4)OC
InChI=1S/C27H39N3O4/c1-19(2)34-15-9-14-30-25(31)24-16-20-12-13-22(33-4)17-23(20)29(24)18-27(30,3)26(32)28-21-10-7-5-6-8-11-21/h12-13,16-17,19,21H,5-11,14-15,18H2,1-4H3,(H,28,32)
OVNZLJYIBZXGHX-UHFFFAOYSA-N
CSID:20341802, http://www.chemspider.com/Chemical-Structure.20341802.html (accessed 19:22, Jul 27, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.59 (Adapted Stein & Brown method) Melting Pt (deg C): 285.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-015 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 0.1114 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.714E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -13.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5449 Biowin2 (Non-Linear Model) : 0.2347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7740 (months ) Biowin4 (Primary Survey Model) : 3.4950 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1152 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3017 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): 3.19E-010 Pa (2.39E-012 mm Hg) Log Koa (Koawin est ): 17.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+003 Octanol/air (Koa) model: 2.45E+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 = 273.9219 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.114 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 : 2.075E+004 Log Koc: 4.317 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 = 2.908 (BCF = 809.6) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 1.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+012 hours (4.406E+010 days) Half-Life from Model Lake : 1.153E+013 hours (4.806E+011 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00332 0.937 1000 Water 7.74 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 11.8 1.3e+004 0 Persistence Time: 2.93e+003 hr
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