- 1 of 2 defined stereocentres
(12aS)-6-(4-Chlorophenyl)-2-heptyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
CCCCCCCN1CC(=O)N2[C@H](C1=O)Cc3c4ccccc4[nH]c3C2c5ccc(cc5)Cl
InChI=1S/C27H30ClN3O2/c1-2-3-4-5-8-15-30-17-24(32)31-23(27(30)33)16-21-20-9-6-7-10-22(20)29-25(21)26(31)18-11-13-19(28)14-12-18/h6-7,9-14,23,26,29H,2-5,8,15-17H2,1H3/t23-,26?/m0/s1
WTAMVYVXLRLBFO-ZZHFZYNASA-N
CSID:17464841, http://www.chemspider.com/Chemical-Structure.17464841.html (accessed 21:40, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.13 (Adapted Stein & Brown method) Melting Pt (deg C): 293.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-016 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 0.07193 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.208E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -12.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9276 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0822 (months ) Biowin4 (Primary Survey Model) : 3.6243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0795 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8760 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): 1.23E-010 Pa (9.26E-013 mm Hg) Log Koa (Koawin est ): 17.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+004 Octanol/air (Koa) model: 3.05E+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 = 256.1353 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 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 : 1.132E+007 Log Koc: 7.054 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 = 3.112 (BCF = 1294) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.207E+010 hours (3.003E+009 days) Half-Life from Model Lake : 7.862E+011 hours (3.276E+010 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0183 1 1000 Water 8.79 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 24.1 1.3e+004 0 Persistence Time: 2.29e+003 hr
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